ChemFOnt: Showing chemical card for L-3-Amino-2-(oxalylamino)propanoic acid (CFc000019568)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:10:34 UTC

Chemfont ID

CFc000019568

Molecule Identification

Common Name

L-3-Amino-2-(oxalylamino)propanoic acid

Definition

L-3-Amino-2-(oxalylamino)propanoic acid is found in pulses. L-3-Amino-2-(oxalylamino)propanoic acid is present in seeds of Lathyrus sativus (chickling pea).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
L-3-Amino-2-(oxalylamino)propanoate	Generator
3-amino-N-(Carboxycarbonyl)-L-alanine	HMDB
BOAA	HMDB
Oxalyldiaminopropionic acid	HMDB, MeSH
3-oxalylamino-2-Aminopropionic acid	MeSH, HMDB
Carboxycarbonyl-aminoalanine	MeSH, HMDB
Lathyrus neurotoxin	MeSH, HMDB
ODAP	MeSH, HMDB
beta-N-oxalylamino-L-Alanine	MeSH, HMDB
beta-N-Oxalylaminoalanine	MeSH, HMDB
Dencichin	MeSH, HMDB
Dencichine	MeSH, HMDB
Oxalyldiaminopropionic acid, (L-ala)-isomer	MeSH, HMDB
2-oxalylamino-3-Aminopropionic acid	MeSH, HMDB
L-BOAA	MeSH, HMDB
beta-N-Oxalylaminoalanine, (L)-isomer	MeSH, HMDB
(2-amino-2-Carboxymethyl)-L-oxamic acid	MeSH, HMDB
Oxalylaminoalanine	MeSH, HMDB
3-Amino-2-(carboxyformamido)propanoate	Generator
3-Amino-N-(carboxycarbonyl)alanine	MeSH
3-Amino-N-(carboxycarbonyl)-DL-alanine	MeSH

Chemical Formula

C₅H₈N₂O₅

Average Molecular Weight

176.1274

Monoisotopic Molecular Weight

176.043321376

IUPAC Name

3-amino-2-(carboxyformamido)propanoic acid

Traditional Name

3-amino-2-(carboxyformamido)propanoic acid

CAS Registry Number

61277-72-3

SMILES

NCC(NC(=O)C(O)=O)C(O)=O

InChI Identifier

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

InChI Key

FNXJKVNOUQAQMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl 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-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Dicarboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
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: HMDB0038668)
Cytoplasm (HMDB: HMDB0038668)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038668)

Source

Exogenous

Exogenous (HMDB: HMDB0038668)

Food

Food (HMDB: HMDB0038668)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Fabaceae (HMDB: HMDB0038668)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038668)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.7 g/L	ALOGPS
logP	-3.4	ALOGPS
logP	-4.5	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.94 m³·mol⁻¹	ChemAxon
Polarizability	14.82 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

HMDB0038668

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018067

KNApSAcK ID

Not Available

Chemspider ID

97093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107978

PDB ID

Not Available

ChEBI ID

173813

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for L-3-Amino-2-(oxalylamino)propanoic acid (CFc000019568)

MOL for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

3D MOL for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

3D SDF for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

3D-SDF for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

PDB for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

3D PDB for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

SMILES for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

INCHI for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

Structure for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)

3D Structure for CFc000019568 (L-3-Amino-2-(oxalylamino)propanoic acid)