ChemFOnt: Showing chemical card for 2-[(1,2-dihydroxyethylidene)amino]acetic acid (CFc000140403)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:16:26 UTC

Chemfont ID

CFc000140403

Molecule Identification

Common Name

2-[(1,2-dihydroxyethylidene)amino]acetic acid

Definition

SCHEMBL3051875 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. SCHEMBL3051875 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₇NO₄

Average Molecular Weight

133.103

Monoisotopic Molecular Weight

133.037507709

IUPAC Name

2-[(1,2-dihydroxyethylidene)amino]acetic acid

Traditional Name

[(1,2-dihydroxyethylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

OCC(O)=NCC(O)=O

InChI Identifier

InChI=1S/C4H7NO4/c6-2-3(7)5-1-4(8)9/h6H,1-2H2,(H,5,7)(H,8,9)

InChI Key

KQBFNLRVOIBBDR-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
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	13.1 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.67 m³·mol⁻¹	ChemAxon
Polarizability	11.56 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

HMDB0159995

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

Not Available

METLIN ID

Not Available

PubChem Compound

10219453

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[(1,2-dihydroxyethylidene)amino]acetic acid (CFc000140403)

MOL for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

3D MOL for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

3D SDF for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

3D-SDF for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

PDB for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

3D PDB for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

SMILES for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

INCHI for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

Structure for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)

3D Structure for CFc000140403 (2-[(1,2-dihydroxyethylidene)amino]acetic acid)