ChemFOnt: Showing chemical card for 2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid (CFc000140336)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:20 UTC

Chemfont ID

CFc000140336

Molecule Identification

Common Name

2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid

Definition

N-carbamoylaspartic acid, also known as 2-ureidobutanedioic acid or ureidosuccinic acid, belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-carbamoylaspartic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ureidobutanedioic acid	ChEBI
Carbamylaspartic acid	ChEBI
N-(Aminocarbonyl)-DL-aspartic acid	ChEBI
Ureidosuccinic acid	ChEBI
2-Ureidobutanedioate	Generator
Carbamylaspartate	Generator
N-(Aminocarbonyl)-DL-aspartate	Generator
Ureidosuccinate	Generator
N-Carbamoylaspartate	Generator
N-Carbamoyl-D-aspartic acid	MeSH
N-Carbamoyl-L-aspartic acid	MeSH
N-Carbamoylaspartic acid	MeSH
Carbamyl-DL-aspartate	MeSH
Ureidosuccinic acid, (D)-isomer	MeSH
Ureidosuccinic acid, (L)-isomer	MeSH
Ureidosuccinic acid, cobalt (+2), (1:1) salt,(L)-isomer	MeSH
Ureidosuccinic acid, maganeese (+2), (1:1) salt	MeSH
Ureidosuccinic acid, zinc (1:1) salt, (L)-isomer	MeSH

Chemical Formula

C₅H₈N₂O₅

Average Molecular Weight

176.128

Monoisotopic Molecular Weight

176.043321366

IUPAC Name

2-(carbamoylamino)butanedioic acid

Traditional Name

ureidosuccinic acid

CAS Registry Number

923-37-5

SMILES

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

InChI Identifier

InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)

InChI Key

HLKXYZVTANABHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Isourea
Carboximidamide
Carboxylic acid
Carboximidic acid derivative
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Imine
Organopnictogen compound
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C4-dicarboxylic acid (CHEBI:64850 )
aspartic acid derivative (CHEBI:64850 )
N-carbamoyl-amino acid (CHEBI:64850 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.42 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.7	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.65 m³·mol⁻¹	ChemAxon
Polarizability	14.73 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

HMDB0159928

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbamoyl_aspartic_acid

METLIN ID

Not Available

PubChem Compound

279

PDB ID

Not Available

ChEBI ID

64850

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid (CFc000140336)

MOL for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

3D MOL for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

3D SDF for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

3D-SDF for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

PDB for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

3D PDB for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

SMILES for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

INCHI for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

Structure for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)

3D Structure for CFc000140336 (2-[(C-hydroxycarbonimidoyl)amino]butanedioic acid)