Neotame

Relevant Data

Food Additives Approved in the United States

Food Additives Approved by WHO:

General Information

Chemical nameNeotame
E No.E 961
INS.961
CAS number165450-17-9
GroupNo

From webgate.ec.europa.eu

Authorisation of the use of this additive in Food Additives

The additive is authorised to be used in the following category(ies):
category(ies) Individual restriction(s)/exception(s) footnote
  • Edible ices (3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 26 mg/kg , only energy-reduced or with no added sugar
  • Fruit and vegetables in vinegar, oil, or brine (4.2.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 10 mg/kg , only sweet-sour preserves of fruit and vegetables
  • Canned or bottled fruit and vegetables (4.2.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/kg , only fruit energy-reduced or with no added sugar
  • Fruit and vegetable preparations excluding compote (4.2.4.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/kg , only energy-reduced
  • Extra jam and extra jelly as defined by Directive 2001/113/EC (4.2.5.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/kg , only energy-reduced jams jellies and marmalades

  • ML = 2 mg/kg , only energy-reduced jams jellies and marmalades, as flavour enhancer
  • Cocoa and Chocolate products as covered by Directive 2000/36/EC (5.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 65 mg/kg , only energy-reduced or with no added sugar
  • Chewing gum (5.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 3 mg/kg , only with added sugar or polyols, as flavour enhancer

  • ML = 250 mg/kg , only with no added sugar
  • 12 If E 950, E 951, E 957, E 959 and E 961 are used in combination in chewing gum, the maximum level for each is reduced proportionally
  • Breakfast cereals (6.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/kg , only breakfast cereals with a fibre content of more than 15 %, and containing at least 20 % bran, energy reduced or with no added sugar
  • Fine bakery wares (7.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 60 mg/kg , only cornets and wafers, for ice-cream, with no added sugar

  • ML = 60 mg/kg , only essoblaten - wafer paper

  • ML = 55 mg/kg , only fine bakery products for special nutritional uses
  • Processed fish and fisheries products including molluscs and crustaceans (9.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 10 mg/kg , only sweet-sour preserves and semi-preserves of fish and marinades of fish, crustaceans and molluscs
  • Table-Top Sweeteners in liquid form (11.4.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Table-Top Sweeteners in powder form (11.4.2)(legislation:1129/2011, applicable as from 01/06/2013)

  • Table-Top Sweeteners in tablets (11.4.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • quantum satis
  • Mustard (12.4)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 12 mg/kg
  • Soups and broths (12.5)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 5 mg/kg , only energy-reduced soups
  • Sauces (12.6)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 12 mg/kg

  • ML = 2 mg/kg , only as flavour enhancer
  • Salads and savoury-based sandwich spreads (12.7)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 12 mg/kg , only Feinkostsalat
  • Dietary foods for special medical purposes defined in Directive 1999/21/EC (excluding products from food category 13.1.5) (13.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/kg
  • Dietary foods for weight control diets intended to replace total daily food intake or an individual meal (the whole or part of the total daily diet) (13.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 26 mg/kg
  • Fruit nectars as defined by Directive 2001/112/EC and vegetable nectars and similar products (14.1.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 20 mg/l , only energy-reduced or with no added sugar
  • Flavoured drinks (14.1.4)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 20 mg/l , only energy reduced or with no added sugar

  • ML = 2 mg/l , only energy reduced or with no added sugar, as flavour enhancer
  • Cider and perry (14.2.3)(legislation:1129/2011, applicable as from 01/06/2013)

  • Other alcoholic drinks including mixtures of alcoholic drinks with non-alcoholic drinks and spirits with less than 15 % of alcohol (14.2.8)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 20 mg/l
  • Potato-, cereal-, flour- or starch-based snacks (15.1)(legislation:1129/2011, applicable as from 01/06/2013)

  • Processed nuts (15.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 18 mg/kg

  • ML = 2 mg/kg , as flavour enhancer only
  • Desserts excluding products covered in category 1, 3 and 4 (16)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/kg , only energy-reduced or with no added sugar
  • Food supplements supplied in a solid form including capsules and tablets and similar forms, excluding chewable forms (17.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 60 mg/kg

  • ML = 2 mg/kg , only as flavour enhancer
  • Food supplements supplied in a liquid form (17.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 20 mg/l

  • ML = 2 mg/l , only as flavour enhancer
  • Food supplements supplied in a syrup-type or chewable form (17.3)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 185 mg/kg

  • ML = 2 mg/kg , only food supplements based on vitamine and/or mineral elements, as flavour enhancer
  • Other similar fruit or vegetable spreads (4.2.5.3)(legislation:1092/2014, applicable as from 07/11/2014)
  • ML = 32 mg/kg , only energy-reduced fruit or vegetable spreads and dried-fruit-based sandwich spreads, energy-reduced or with no added sugar
  • Flavoured fermented milk products including heat-treated products (1.4)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/l , only energy-reduced products or with no added sugar
  • Jam, jellies and marmalades and sweetened chestnut puree as defined by Directive 2001/113/EC (4.2.5.2)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 32 mg/kg , only energy-reduced jams, jellies and marmalades

  • ML = 2 mg/kg , only energy-reduced jams, jellies and marmalades, as flavour enhancer
  • Beer and malt beverages (14.2.1)(legislation:1129/2011, applicable as from 01/06/2013)
  • ML = 20 mg/l , only alcohol-free beer or with an alcohol content not exceeding 1,2 % vol; 'Bière de table/Tafelbier/Table beer' (original wort content less than 6 %) except for 'Obergäriges Einfachbier'; Beers with a minimum acidity of 30 milli-equivalents expressed as NaOH; Brown beers of the 'oud bruin' type

  • ML = 1 mg/l , only energy-reduced beer
  • Other confectionery including breath refreshening microsweets (5.2)(legislation: 2015/647, applicable as from 24/02/2015)
  • ML = 15 mg/kg , only energy-reduced tablet form confectionery

  • ML = 65 mg/kg , only cocoa-or dried fruit-based, energy-reduced or with no added sugar

  • ML = 3 mg/kg , only breath-freshening micro-sweets and strongly flavoured throat pastilles with no added sugar, as flavour enhancer

  • ML = 65 mg/kg , only strongly flavoured freshening throat pastilles with no added sugar

  • ML = 32 mg/kg , only cocoa-, milk-, dried fruit- or fat-based sandwich spreads, energy-reduced or with no added sugar

  • ML = 65 mg/kg , only starch-based confectionery energy-reduced or with no added sugar

  • ML = 2 mg/kg , only starch-based confectionery energy-reduced or with no added sugar, as flavour enhancer

  • ML = 32 mg/kg , only starch-based confectionery, energy-reduced or with no added sugar, as flavour enhancer

  • ML = 200 mg/kg , only breath-freshening micro-sweets, with no added sugar
  • Decorations, coatings and fillings, except fruit-based fillings covered by category 4.2.4 (5.4)(legislation: 2015/647, applicable as from 24/02/2015)
  • ML = 3 mg/kg , only starch-based confectionery, energy-reduced or with no added sugar, as flavour enhancer

  • ML = 2 mg/kg , only sauces as flavour enhancer

  • ML = 12 mg/kg , only sauces

  • ML = 32 mg/kg , only confectionery with no added sugar

  • ML = 65 mg/kg , only cocoa- or dried fruit-based, energy-reduced or with no added sugar

  • ML = 65 mg/kg , only starch-based confectionery, energy-reduced or with no added sugar

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID9810996
IUPAC Name(3S)-3-(3,3-dimethylbutylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
InChIInChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1
InChI KeyHLIAVLHNDJUHFG-HOTGVXAUSA-N
Canonical SMILESCC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC
Molecular FormulaC20H30N2O5
Wikipedianeotame

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight378.469
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Complexity495.0
CACTVS Substructure Key Fingerprint A A A D c e B 7 O A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A H g A Q C A A A D i j B m A Y y C I L A B g C I A i H S G A A C A A A g A A A I i I G I A I g K Y D q A k T G V Y A A m l g C Y i A e / y K C P A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area105.0
Monoisotopic Mass378.215
Exact Mass378.215
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count27
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.6760
Human Intestinal AbsorptionHIA-0.7828
Caco-2 PermeabilityCaco2-0.6895
P-glycoprotein SubstrateSubstrate0.8240
P-glycoprotein InhibitorNon-inhibitor0.6088
Non-inhibitor0.7472
Renal Organic Cation TransporterNon-inhibitor0.9272
Distribution
Subcellular localizationMitochondria0.8096
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7991
CYP450 2D6 SubstrateNon-substrate0.8048
CYP450 3A4 SubstrateSubstrate0.5166
CYP450 1A2 InhibitorNon-inhibitor0.9312
CYP450 2C9 InhibitorNon-inhibitor0.7561
CYP450 2D6 InhibitorNon-inhibitor0.7886
CYP450 2C19 InhibitorNon-inhibitor0.7617
CYP450 3A4 InhibitorNon-inhibitor0.6952
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9293
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9920
Non-inhibitor0.8397
AMES ToxicityNon AMES toxic0.8962
CarcinogensNon-carcinogens0.9317
Fish ToxicityHigh FHMT0.9388
Tetrahymena Pyriformis ToxicityHigh TPT0.9988
Honey Bee ToxicityLow HBT0.7490
BiodegradationNot ready biodegradable0.9622
Acute Oral ToxicityIII0.5961
Carcinogenicity (Three-class)Non-required0.7051

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.5783LogS
Caco-2 Permeability0.3361LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.3005LD50, mol/kg
Fish Toxicity1.6349pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6055pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassAmino acids, peptides, and analogues
Intermediate Tree NodesNot available
Direct ParentPeptides
Alternative Parents
Molecular FrameworkAromatic homomonocyclic compounds
SubstituentsAlpha peptide - Phenylalanine or derivatives - Aspartic acid or derivatives - Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Fatty acid ester - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Benzenoid - Methyl ester - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxylic acid ester - Carboxamide group - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Amine - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

From ClassyFire