L-ALANYL-L-GLUTAMINE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 39537-23-0 |
| JECFA number: | 2121 |
| FEMA number: | 4712 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 123935 |
| IUPAC Name | (2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid |
| InChI | InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1 |
| InChI Key | HJCMDXDYPOUFDY-WHFBIAKZSA-N |
| Canonical SMILES | CC(C(=O)NC(CCC(=O)N)C(=O)O)N |
| Molecular Formula | C8H15N3O4 |
| Wikipedia | alanyl glutamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 217.225 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 267.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z 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 A A A A A A A A A A A A A A A A A H g A Q C A A A C C j B g A Q C C A L A A g A I A A G Q G A A A A A A A A A A A A I G I A A A C Q B I A g C A U Q A A E F g C Q A A C c F w 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 A A = = |
| Topological Polar Surface Area | 136.0 |
| Monoisotopic Mass | 217.106 |
| Exact Mass | 217.106 |
| XLogP3 | None |
| XLogP3-AA | -4.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8708 |
| Human Intestinal Absorption | HIA- | 0.7750 |
| Caco-2 Permeability | Caco2- | 0.9344 |
| P-glycoprotein Substrate | Non-substrate | 0.5514 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9539 |
| Non-inhibitor | 0.9957 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9678 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6770 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8230 |
| CYP450 2D6 Substrate | Non-substrate | 0.8504 |
| CYP450 3A4 Substrate | Non-substrate | 0.7054 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9494 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9678 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9656 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9613 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9213 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9937 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9939 |
| Non-inhibitor | 0.9875 | |
| AMES Toxicity | Non AMES toxic | 0.8392 |
| Carcinogens | Non-carcinogens | 0.9095 |
| Fish Toxicity | Low FHMT | 0.8756 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9819 |
| Honey Bee Toxicity | Low HBT | 0.8242 |
| Biodegradation | Ready biodegradable | 0.6486 |
| Acute Oral Toxicity | IV | 0.5458 |
| Carcinogenicity (Three-class) | Non-required | 0.7216 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6733 | LogS |
| Caco-2 Permeability | -0.4157 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3959 | LD50, mol/kg |
| Fish Toxicity | 2.6696 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0099 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Peptides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha peptide - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Fatty acid - Amino acid or derivatives - Amino acid - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary aliphatic amine - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Primary amine - Carbonyl group - Aliphatic acyclic compound |
| Description | This 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