ChemFOnt: Showing chemical card for 2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (CFc000164191)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:39 UTC

Chemfont ID

CFc000164191

Molecule Identification

Common Name

2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Definition

SCHEMBL4160723 belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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 SCHEMBL4160723.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₇NO₄

Average Molecular Weight

299.326

Monoisotopic Molecular Weight

299.115758031

IUPAC Name

2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC=C(O)C=C1)N=C(O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H17NO4/c19-14-8-6-13(7-9-14)10-15(17(21)22)18-16(20)11-12-4-2-1-3-5-12/h1-9,15,19H,10-11H2,(H,18,20)(H,21,22)

InChI Key

KJACRUBFUHSJLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Amphetamine or derivatives
Phenylacetamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
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	0.073 g/L	ALOGPS
logP	2.22	ALOGPS
logP	3.25	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	1.03	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	6	ChemAxon
Refractivity	81.78 m³·mol⁻¹	ChemAxon
Polarizability	30.89 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

HMDB0183902

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10032096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11857625

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-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid (CFc000164191)

MOL for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D MOL for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D SDF for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D-SDF for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

PDB for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D PDB for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

SMILES for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

INCHI for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

Structure for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)

3D Structure for CFc000164191 (2-[(1-hydroxy-2-phenylethylidene)amino]-3-(4-hydroxyphenyl)propanoic acid)