ChemFOnt: Showing chemical card for N-Acetyl-beta-alanine (CFc000042295)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:44 UTC

Chemfont ID

CFc000042295

Molecule Identification

Common Name

N-Acetyl-beta-alanine

Definition

N-Acetyl-beta-alanine, also known as 3-(acetylamino)propanoate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. N-Acetyl-beta-alanine is the N-acetyl derivative of beta-alanine. It is therefore also classified as an N-acetyl-amino acid and a beta-alanine derivative. It is a substrate for the enzyme called N-acetyl-beta-alanine deacetylase, which converts N-acetyl-beta-alanine into acetate and beta alanine (https://doi.org/10.1016/0005-2744(68)90220-9). N-Acetyl-beta-alanine has also been found in coffee (PMID: 31582163 ). It appears that N-Acetyl-beta-alanine exists in all living organisms, ranging from bacteria to plants to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Acetylamino)propanoic acid	ChEBI
3-(Acetylamino)propanoate	Generator
N-Acetyl-b-alanine	Generator
N-Acetyl-β-alanine	Generator
3-(Acetylamino)propionic acid	HMDB
3-Acetamidopropanoic acid	HMDB
3-Acetamidopropionic acid	HMDB
Acetyl-beta-alanine	HMDB
Acetyl-β-alanine	HMDB
N-Acetyl-3-aminopropanoic acid	HMDB
N-Acetyl-3-aminopropionic acid	HMDB
N-Acetyl-beta-alanine	HMDB

Chemical Formula

C₅H₉NO₃

Average Molecular Weight

131.1299

Monoisotopic Molecular Weight

131.058243159

IUPAC Name

3-acetamidopropanoic acid

Traditional Name

N-acetyl-β-alanine

CAS Registry Number

3025-95-4

SMILES

CC(=O)NCCC(O)=O

InChI Identifier

InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

InChI Key

LJLLAWRMBZNPMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

beta-alanine derivative (CHEBI:16682 )
N-acetyl-amino acid (CHEBI:16682 )

Functional Ontology

Not Available

Placenta (HMDB: HMDB0061880)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0061880)

Excreta

Biofluid or Excreta

Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0061880)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	27.9 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-1.1	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	4.34	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.15 m³·mol⁻¹	ChemAxon
Polarizability	12.75 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

HMDB0061880

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

68881

KEGG Compound ID

C01073

BioCyc ID

CPD-580

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76406

PDB ID

Not Available

ChEBI ID

16682

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Acetyl-beta-alanine (CFc000042295)

MOL for CFc000042295 (N-Acetyl-beta-alanine)

3D MOL for CFc000042295 (N-Acetyl-beta-alanine)

3D SDF for CFc000042295 (N-Acetyl-beta-alanine)

3D-SDF for CFc000042295 (N-Acetyl-beta-alanine)

PDB for CFc000042295 (N-Acetyl-beta-alanine)

3D PDB for CFc000042295 (N-Acetyl-beta-alanine)

SMILES for CFc000042295 (N-Acetyl-beta-alanine)

INCHI for CFc000042295 (N-Acetyl-beta-alanine)

Structure for CFc000042295 (N-Acetyl-beta-alanine)

3D Structure for CFc000042295 (N-Acetyl-beta-alanine)