ChemFOnt: Showing chemical card for 2-(Carboxymethylamino)-3-methylbutanoic acid (CFc000234546)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:30 UTC

Chemfont ID

CFc000234546

Molecule Identification

Common Name

2-(Carboxymethylamino)-3-methylbutanoic acid

Definition

N-carboxymethyl-dl-valine belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives 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. Based on a literature review very few articles have been published on N-carboxymethyl-dl-valine.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Carboxymethylamino)-3-methylbutanoate	Generator
2-[(Carboxymethyl)amino]-3-methylbutanoate	Generator

Chemical Formula

C₇H₁₃NO₄

Average Molecular Weight

175.184

Monoisotopic Molecular Weight

175.084457903

IUPAC Name

2-[(carboxymethyl)amino]-3-methylbutanoic acid

Traditional Name

2-[(carboxymethyl)amino]-3-methylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C7H13NO4/c1-4(2)6(7(11)12)8-3-5(9)10/h4,6,8H,3H2,1-2H3,(H,9,10)(H,11,12)

InChI Key

MZXLPKIEZZVMBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives 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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	23.5 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.5	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	8.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.35 m³·mol⁻¹	ChemAxon
Polarizability	17.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0255022

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

485630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

558642

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(Carboxymethylamino)-3-methylbutanoic acid (CFc000234546)

MOL for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

3D MOL for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

3D SDF for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

3D-SDF for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

PDB for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

3D PDB for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

SMILES for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

INCHI for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

Structure for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)

3D Structure for CFc000234546 (2-(Carboxymethylamino)-3-methylbutanoic acid)