ChemFOnt: Showing chemical card for N-Formyl-L-aspartate (CFc000040935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:40 UTC

Chemfont ID

CFc000040935

Molecule Identification

Common Name

N-Formyl-L-aspartate

Definition

This compound belongs to the family of Dicarboxylic Acids and Derivatives. These are organic compounds containing exactly two carboxylic acid groups

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Formyl-L-aspartic acid	Generator
N-Formyl-L-aspartate	ChEBI

Chemical Formula

C₅H₇NO₅

Average Molecular Weight

161.1128

Monoisotopic Molecular Weight

161.032422339

IUPAC Name

(2S)-2-[(hydroxymethylidene)amino]butanedioic acid

Traditional Name

N-formyl-L-aspartic acid

CAS Registry Number

19427-28-2

SMILES

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

InChI Identifier

InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-formyl amino acid (CHEBI:48429 )
N-acyl-L-aspartic acid (CHEBI:48429 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0060495)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10 g/L	ALOGPS
logP	-0.86	ALOGPS
logP	-0.63	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	0.88	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.19 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.01 m³·mol⁻¹	ChemAxon
Polarizability	13.42 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

HMDB0060495

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

79437

KEGG Compound ID

C01044

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88052

PDB ID

Not Available

ChEBI ID

48429

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Formyl-L-aspartate (CFc000040935)

MOL for CFc000040935 (N-Formyl-L-aspartate)

3D MOL for CFc000040935 (N-Formyl-L-aspartate)

3D SDF for CFc000040935 (N-Formyl-L-aspartate)

3D-SDF for CFc000040935 (N-Formyl-L-aspartate)

PDB for CFc000040935 (N-Formyl-L-aspartate)

3D PDB for CFc000040935 (N-Formyl-L-aspartate)

SMILES for CFc000040935 (N-Formyl-L-aspartate)

INCHI for CFc000040935 (N-Formyl-L-aspartate)

Structure for CFc000040935 (N-Formyl-L-aspartate)

3D Structure for CFc000040935 (N-Formyl-L-aspartate)