ChemFOnt: Showing chemical card for 3-Amino-4-methylpentanoic acid (CFc000225344)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:38 UTC

Chemfont ID

CFc000225344

Molecule Identification

Common Name

3-Amino-4-methylpentanoic acid

Definition

3-Amino-4-methylpentanoic acid, also known as beta-leucine, belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 3-Amino-4-methylpentanoic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Amino-4-methylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-4-methylpentanoate	Generator
beta-Leucine	HMDB

Chemical Formula

C₆H₁₃NO₂

Average Molecular Weight

131.175

Monoisotopic Molecular Weight

131.094628663

IUPAC Name

3-amino-4-methylpentanoic acid

Traditional Name

3-amino-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N)CC(O)=O

InChI Identifier

InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)

InChI Key

GLUJNGJDHCTUJY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

beta-amino acid (CHEBI:72772 )

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	126 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-1.9	ChemAxon
logS	-0.02	ALOGPS
pKa (Strongest Acidic)	4.39	ChemAxon
pKa (Strongest Basic)	10.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	34.12 m³·mol⁻¹	ChemAxon
Polarizability	14.22 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

HMDB0245808

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

167837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193411

PDB ID

Not Available

ChEBI ID

72772

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Amino-4-methylpentanoic acid (CFc000225344)

MOL for CFc000225344 (3-Amino-4-methylpentanoic acid)

3D MOL for CFc000225344 (3-Amino-4-methylpentanoic acid)

3D SDF for CFc000225344 (3-Amino-4-methylpentanoic acid)

3D-SDF for CFc000225344 (3-Amino-4-methylpentanoic acid)

PDB for CFc000225344 (3-Amino-4-methylpentanoic acid)

3D PDB for CFc000225344 (3-Amino-4-methylpentanoic acid)

SMILES for CFc000225344 (3-Amino-4-methylpentanoic acid)

INCHI for CFc000225344 (3-Amino-4-methylpentanoic acid)

Structure for CFc000225344 (3-Amino-4-methylpentanoic acid)

3D Structure for CFc000225344 (3-Amino-4-methylpentanoic acid)