ChemFOnt: Showing chemical card for (2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid (CFc000239662)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:55 UTC

Chemfont ID

CFc000239662

Molecule Identification

Common Name

(2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid

Definition

(2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on (2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoate	Generator
2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyloxy)phenyl]-4-oxobutanoate	HMDB

Chemical Formula

C₁₇H₁₇N₃O₆

Average Molecular Weight

359.338

Monoisotopic Molecular Weight

359.111735279

IUPAC Name

2-amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyloxy)phenyl]-4-oxobutanoic acid

Traditional Name

2-amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyloxy)phenyl]-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)C1=C(N)C(OC(=O)C2=C(N)C(O)=CC=C2)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C17H17N3O6/c18-10(16(23)24)7-12(22)8-3-2-6-13(15(8)20)26-17(25)9-4-1-5-11(21)14(9)19/h1-6,10,21H,7,18-20H2,(H,23,24)

InChI Key

QGVRYNWEFHUDKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Alkyl-phenylketone
Butyrophenone
M-hydroxybenzoic acid ester
Alpha-amino acid
Benzoate ester
Alpha-amino acid or derivatives
Phenol ester
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Phenylketone
Phenoxy compound
O-aminophenol
Gamma-keto acid
Benzoyl
Aminophenol
Aryl ketone
Aryl alkyl ketone
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Beta-aminoketone
Benzenoid
Keto acid
Vinylogous amide
Amino acid or derivatives
Ketone
Carboxylic acid ester
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.091 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-0.73	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	0.45	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	178.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.53 m³·mol⁻¹	ChemAxon
Polarizability	35.48 Å³	ChemAxon
Number of Rings	2	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

HMDB0260146

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

76112051

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid (CFc000239662)

MOL for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

3D MOL for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

3D SDF for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

3D-SDF for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

PDB for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

3D PDB for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

SMILES for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

INCHI for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

Structure for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)

3D Structure for CFc000239662 ((2S)-2-Amino-4-[2-amino-3-(2-amino-3-hydroxybenzoyl)oxyphenyl]-4-oxobutanoic acid)