DL-VALINE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-AMINO-3-METHYLBUTANOIC ACID |
| Chemical Names: | 2-AMINO-3-METHYLBUTANOIC ACID |
| CAS number: | 516-06-3 |
| JECFA number: | 1426 |
| FEMA number: | 3444 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2004 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 928-JECFA 63/98 |
| Tox Monograph: | FAS 54-JECFA 63/435 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/89 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1182 |
| IUPAC Name | 2-amino-3-methylbutanoic acid |
| InChI | InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) |
| InChI Key | KZSNJWFQEVHDMF-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C(C(=O)O)N |
| Molecular Formula | C5H11NO2 |
| Wikipedia | DL-valine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 117.148 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Complexity | 90.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i M 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 D S j B g A Q C C A B A A g A I A A C Q C A A A A A A A A A A A A I G A A A A C A B A A A A A A Q A A E E A A A A A A A A A A I 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 | 63.3 |
| Monoisotopic Mass | 117.079 |
| Exact Mass | 117.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.5852 |
| Human Intestinal Absorption | HIA+ | 0.9527 |
| Caco-2 Permeability | Caco2- | 0.8768 |
| P-glycoprotein Substrate | Non-substrate | 0.7977 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9872 |
| Non-inhibitor | 0.9955 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9679 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6892 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8395 |
| CYP450 2D6 Substrate | Non-substrate | 0.8730 |
| CYP450 3A4 Substrate | Non-substrate | 0.7576 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8276 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9523 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9583 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9722 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9359 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9916 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9943 |
| Non-inhibitor | 0.9795 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5785 |
| Fish Toxicity | Low FHMT | 0.5055 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9392 |
| Honey Bee Toxicity | Low HBT | 0.5000 |
| Biodegradation | Ready biodegradable | 0.6460 |
| Acute Oral Toxicity | III | 0.6013 |
| Carcinogenicity (Three-class) | Non-required | 0.7106 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.4659 | LogS |
| Caco-2 Permeability | 0.4722 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4765 | LD50, mol/kg |
| Fish Toxicity | 3.1930 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1621 | 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 | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Valine and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Valine or derivatives - Alpha-amino acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Carbonyl group - Organic oxygen compound - Amine - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
From ClassyFire