ChemFOnt: Showing chemical card for 2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid (CFc000164204)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:40 UTC

Chemfont ID

CFc000164204

Molecule Identification

Common Name

2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid

Definition

2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoate	Generator
2-({1-hydroxy-2-[4-(sulphooxy)phenyl]ethylidene}amino)-3-phenylpropanoate	Generator
2-({1-hydroxy-2-[4-(sulphooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid	Generator

Chemical Formula

C₁₇H₁₇NO₇S

Average Molecular Weight

379.38

Monoisotopic Molecular Weight

379.072573065

IUPAC Name

2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid

Traditional Name

2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

OC(CC1=CC=C(OS(O)(=O)=O)C=C1)=NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C17H17NO7S/c19-16(11-13-6-8-14(9-7-13)25-26(22,23)24)18-15(17(20)21)10-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,18,19)(H,20,21)(H,22,23,24)

InChI Key

MPXOBEZEQRSREB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Phenylsulfate
Amphetamine or derivatives
Arylsulfate
Phenoxy compound
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
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	0.05 g/L	ALOGPS
logP	0.54	ALOGPS
logP	1.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	0.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.78 m³·mol⁻¹	ChemAxon
Polarizability	36.32 Å³	ChemAxon
Number of Rings	2	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

HMDB0183915

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-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid (CFc000164204)

MOL for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

3D MOL for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

3D SDF for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

3D-SDF for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

PDB for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

3D PDB for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

SMILES for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

INCHI for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

Structure for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)

3D Structure for CFc000164204 (2-({1-hydroxy-2-[4-(sulfooxy)phenyl]ethylidene}amino)-3-phenylpropanoic acid)