ChemFOnt: Showing chemical card for 4-Acetamido-2-aminobutanoic acid (CFc000012606)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:00:44 UTC

Chemfont ID

CFc000012606

Molecule Identification

Common Name

4-Acetamido-2-aminobutanoic acid

Definition

4-Acetamido-2-aminobutanoic acid is found in sugar bee

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyl-L-2,4-diaminobutanoate	ChEBI
N-Acetyl-L-2,4-diaminobutyrate	ChEBI
N-gamma-Acetyldiaminobutyrate	ChEBI
N4-Acetyl-L-2,4-diaminobutyrate	Kegg
N4-Acetyl-L-2,4-diaminobutanoate	Kegg
(2S)-4-Acetamido-2-aminobutanoate	Kegg
N-Acetyl-L-2,4-diaminobutanoic acid	Generator
N-Acetyl-L-2,4-diaminobutyric acid	Generator
N-g-Acetyldiaminobutyrate	Generator
N-g-Acetyldiaminobutyric acid	Generator
N-gamma-Acetyldiaminobutyric acid	Generator
N-Γ-acetyldiaminobutyrate	Generator
N-Γ-acetyldiaminobutyric acid	Generator
N4-Acetyl-L-2,4-diaminobutyric acid	Generator
N4-Acetyl-L-2,4-diaminobutanoic acid	Generator
(2S)-4-Acetamido-2-aminobutanoic acid	Generator
4-Acetamido-2-aminobutanoate	Generator
N(g)-Acetyldiaminobutyrate	HMDB
N(g)-Acetyldiaminobutyric acid	HMDB
N(gamma)-Acetyldiaminobutyric acid	HMDB
N(Γ)-acetyldiaminobutyrate	HMDB
N(Γ)-acetyldiaminobutyric acid	HMDB
NADA	HMDB
N(4)-Acetyl-L-2,4-diaminobutyrate	HMDB

Chemical Formula

C₆H₁₂N₂O₃

Average Molecular Weight

160.1711

Monoisotopic Molecular Weight

160.08479226

IUPAC Name

(2S)-2-amino-4-acetamidobutanoic acid

Traditional Name

N-gamma-acetyldiaminobutyrate

CAS Registry Number

1190-46-1

SMILES

CC(=O)NCC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1

InChI Key

YLZRFVZUZIJABA-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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

L-alpha-amino acids

Alternative Parents

Substituents

L-alpha-amino acid
Fatty acid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

acetamides (CHEBI:7351 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031411)
Cytoplasm (HMDB: HMDB0031411)

Source

Endogenous

Endogenous (HMDB: HMDB0031411)

Exogenous

Food

Food (HMDB: HMDB0031411)

Exogenous (HMDB: HMDB0031411)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	49.9 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-4.1	ChemAxon
logS	-0.51	ALOGPS
pKa (Strongest Acidic)	2.26	ChemAxon
pKa (Strongest Basic)	9.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	38.01 m³·mol⁻¹	ChemAxon
Polarizability	16 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