ChemFOnt: Showing chemical card for 2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid (CFc000141641)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:09 UTC

Chemfont ID

CFc000141641

Molecule Identification

Common Name

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

Definition

2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoate	Generator
2-Amino-4-[2-amino-3-(sulphooxy)phenyl]-4-oxobutanoate	Generator
2-Amino-4-[2-amino-3-(sulphooxy)phenyl]-4-oxobutanoic acid	Generator

Chemical Formula

C₁₀H₁₂N₂O₇S

Average Molecular Weight

304.27

Monoisotopic Molecular Weight

304.036521908

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC(CC(=O)C1=C(N)C(OS(O)(=O)=O)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C10H12N2O7S/c11-6(10(14)15)4-7(13)5-2-1-3-8(9(5)12)19-20(16,17)18/h1-3,6H,4,11-12H2,(H,14,15)(H,16,17,18)

InChI Key

JDIZZZBSRAWIHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylsulfate
Arylsulfate
Alpha-amino acid
Alpha-amino acid or derivatives
Phenoxy compound
Benzoyl
Gamma-keto acid
Aniline or substituted anilines
Aryl alkyl ketone
Monocyclic benzene moiety
Beta-aminoketone
Keto acid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Vinylogous amide
Amino acid
Amino acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Primary amine
Organic oxide
Organic nitrogen 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	1.96 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.01 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	67.02 m³·mol⁻¹	ChemAxon
Polarizability	26.64 Å³	ChemAxon
Number of Rings	1	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

HMDB0161233

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid (CFc000141641)

MOL for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

3D MOL for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

3D SDF for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

3D-SDF for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

PDB for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

3D PDB for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

SMILES for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

INCHI for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

Structure for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)

3D Structure for CFc000141641 (2-amino-4-[2-amino-3-(sulfooxy)phenyl]-4-oxobutanoic acid)