ChemFOnt: Showing chemical card for 2-(Carbamoylamino)propanoic acid (CFc000222376)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:06 UTC

Chemfont ID

CFc000222376

Molecule Identification

Common Name

2-(Carbamoylamino)propanoic acid

Definition

2-(Carbamoylamino)propanoic acid belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-(Carbamoylamino)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Carbamoylamino)propanoate	Generator

Chemical Formula

C₄H₈N₂O₃

Average Molecular Weight

132.119

Monoisotopic Molecular Weight

132.053492126

IUPAC Name

2-(carbamoylamino)propanoic acid

Traditional Name

N-carbamoyl-alanine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)

InChI Key

LUSWEUMSEVLFEQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-carbamoyl-alpha amino acids

Alternative Parents

Substituents

N-carbamoyl-alpha-amino acid
Alanine or derivatives
Urea
Carbonic acid derivative
Monocarboxylic acid or derivatives
Carboxylic 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

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	59 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.1	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.62 m³·mol⁻¹	ChemAxon
Polarizability	11.87 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

HMDB0242123

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

377278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

426409

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(Carbamoylamino)propanoic acid (CFc000222376)

MOL for CFc000222376 (2-(Carbamoylamino)propanoic acid)

3D MOL for CFc000222376 (2-(Carbamoylamino)propanoic acid)

3D SDF for CFc000222376 (2-(Carbamoylamino)propanoic acid)

3D-SDF for CFc000222376 (2-(Carbamoylamino)propanoic acid)

PDB for CFc000222376 (2-(Carbamoylamino)propanoic acid)

3D PDB for CFc000222376 (2-(Carbamoylamino)propanoic acid)

SMILES for CFc000222376 (2-(Carbamoylamino)propanoic acid)

INCHI for CFc000222376 (2-(Carbamoylamino)propanoic acid)

Structure for CFc000222376 (2-(Carbamoylamino)propanoic acid)

3D Structure for CFc000222376 (2-(Carbamoylamino)propanoic acid)