ChemFOnt: Showing chemical card for 2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid (CFc000136151)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:31 UTC

Chemfont ID

CFc000136151

Molecule Identification

Common Name

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

Definition

2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid 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. 2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoate	Generator
2-Amino-3-[4-hydroxy-3-(sulphooxy)phenyl]propanoate	Generator
2-Amino-3-[4-hydroxy-3-(sulphooxy)phenyl]propanoic acid	Generator

Chemical Formula

C₉H₁₁NO₇S

Average Molecular Weight

277.25

Monoisotopic Molecular Weight

277.025622872

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-7(11)8(4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)

InChI Key

SWJDFMNJUOJVPA-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
3-phenylpropanoic-acid
Phenylsulfate
Alpha-amino acid
Amphetamine or derivatives
Arylsulfate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Amine
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	2.73 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-0.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	147.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.07 m³·mol⁻¹	ChemAxon
Polarizability	24.19 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

HMDB0155743

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

14463795

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid (CFc000136151)

MOL for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

3D MOL for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

3D SDF for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

3D-SDF for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

PDB for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

3D PDB for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

SMILES for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

INCHI for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

Structure for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)

3D Structure for CFc000136151 (2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid)