L-METHIONYLGLYCINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 14486-03-4 |
| JECFA number: | 2122 |
| FEMA number: | 4692 |
| 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 | 6992930 |
| IUPAC Name | 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetic acid |
| InChI | InChI=1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1 |
| InChI Key | QXOHLNCNYLGICT-YFKPBYRVSA-N |
| Canonical SMILES | CSCCC(C(=O)NCC(=O)O)N |
| Molecular Formula | C7H14N2O3S |
| Wikipedia | L-methionylglycine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 206.26 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 187.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j M A B 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 Q Q C A A A C C j F w A S C C A L A A g g I A A G Q G A A A A A A A A B A A A I G I A A A C Q B A g g C A U A A A A F g C Q 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 = = |
| Topological Polar Surface Area | 118.0 |
| Monoisotopic Mass | 206.073 |
| Exact Mass | 206.073 |
| XLogP3 | None |
| XLogP3-AA | -3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.8115 |
| Human Intestinal Absorption | HIA+ | 0.8675 |
| Caco-2 Permeability | Caco2- | 0.6321 |
| P-glycoprotein Substrate | Substrate | 0.6571 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8601 |
| Non-inhibitor | 0.9952 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9293 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4833 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8484 |
| CYP450 2D6 Substrate | Non-substrate | 0.7583 |
| CYP450 3A4 Substrate | Non-substrate | 0.7261 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9280 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8855 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9539 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8877 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9790 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9969 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9841 |
| Non-inhibitor | 0.9549 | |
| AMES Toxicity | Non AMES toxic | 0.5542 |
| Carcinogens | Non-carcinogens | 0.9230 |
| Fish Toxicity | Low FHMT | 0.5987 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8545 |
| Honey Bee Toxicity | Low HBT | 0.7925 |
| Biodegradation | Not ready biodegradable | 0.7136 |
| Acute Oral Toxicity | III | 0.7188 |
| Carcinogenicity (Three-class) | Non-required | 0.7061 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7246 | LogS |
| Caco-2 Permeability | 0.4813 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7680 | LD50, mol/kg |
| Fish Toxicity | 2.3927 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5187 | 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 | Peptides |
| Direct Parent | Dipeptides |
| Alternative Parents |
|
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-dipeptide - Methionine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Fatty acyl - Fatty amide - N-acyl-amine - Amino acid or derivatives - Carboxamide group - Amino acid - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid - Monocarboxylic acid or derivatives - Dialkylthioether - Sulfenyl compound - Thioether - Amine - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Organopnictogen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
From ClassyFire