ChemFOnt: Showing chemical card for 2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid (CFc000152620)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:36:30 UTC

Chemfont ID

CFc000152620

Molecule Identification

Common Name

2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid

Definition

SCHEMBL12620678 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. Based on a literature review very few articles have been published on SCHEMBL12620678.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₁NO₆

Average Molecular Weight

253.21

Monoisotopic Molecular Weight

253.058637078

IUPAC Name

2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid

Traditional Name

2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC(N=C(O)C1=CC(O)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C11H11NO6/c13-7-3-1-2-6(4-7)10(16)12-8(11(17)18)5-9(14)15/h1-4,8,13H,5H2,(H,12,16)(H,14,15)(H,17,18)

InChI Key

RBAHUHWOUWFPMX-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
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Benzamide
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.99 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.97	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	0.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.42 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.15 m³·mol⁻¹	ChemAxon
Polarizability	23.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0172212

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32136229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59207738

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid (CFc000152620)

MOL for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

3D MOL for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

3D SDF for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

3D-SDF for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

PDB for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

3D PDB for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

SMILES for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

INCHI for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

Structure for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)

3D Structure for CFc000152620 (2-{[hydroxy(3-hydroxyphenyl)methylidene]amino}butanedioic acid)