ChemFOnt: Showing chemical card for 4-Amino-2-methylenebutanoic acid (CFc000011622)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:26 UTC

Chemfont ID

CFc000011622

Molecule Identification

Common Name

4-Amino-2-methylenebutanoic acid

Definition

4-Amino-2-methylenebutanoic acid is found in nuts. 4-Amino-2-methylenebutanoic acid is found in Arachis hypogaea (peanut

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-2-methylenebutanoate	Generator
g-Amino-a-methylenebutyric acid	HMDB
4-Amino-2-methylidenebutanoate	HMDB

Chemical Formula

C₅H₉NO₂

Average Molecular Weight

115.1305

Monoisotopic Molecular Weight

115.063328537

IUPAC Name

4-amino-2-methylidenebutanoic acid

Traditional Name

4-amino-2-methylidenebutanoic acid

CAS Registry Number

65370-67-4

SMILES

NCCC(=C)C(O)=O

InChI Identifier

InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)

InChI Key

FTWHFXMUJQRNBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Gamma amino acids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030409)
Cytoplasm (HMDB: HMDB0030409)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030409)

Source

Endogenous

Endogenous (HMDB: HMDB0030409)

Plant

Plant (HMDB: HMDB0030409)

Exogenous

Food

Food (HMDB: HMDB0030409)

Nut

Nuts (FooDB: FOOD00869)

Exogenous (HMDB: HMDB0030409)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	164 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-2.4	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	10.18	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	29.84 m³·mol⁻¹	ChemAxon
Polarizability	11.65 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

HMDB0030409

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002271

KNApSAcK ID

C00054452

Chemspider ID

4476652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5318003

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Amino-2-methylenebutanoic acid (CFc000011622)

MOL for CFc000011622 (4-Amino-2-methylenebutanoic acid)

3D MOL for CFc000011622 (4-Amino-2-methylenebutanoic acid)

3D SDF for CFc000011622 (4-Amino-2-methylenebutanoic acid)

3D-SDF for CFc000011622 (4-Amino-2-methylenebutanoic acid)

PDB for CFc000011622 (4-Amino-2-methylenebutanoic acid)

3D PDB for CFc000011622 (4-Amino-2-methylenebutanoic acid)

SMILES for CFc000011622 (4-Amino-2-methylenebutanoic acid)

INCHI for CFc000011622 (4-Amino-2-methylenebutanoic acid)

Structure for CFc000011622 (4-Amino-2-methylenebutanoic acid)

3D Structure for CFc000011622 (4-Amino-2-methylenebutanoic acid)