ChemFOnt: Showing chemical card for (2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid (CFc000122562)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:47:49 UTC

Chemfont ID

CFc000122562

Molecule Identification

Common Name

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

Definition

(2s)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (2s)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
a-Methyldopa-3-0-sulfate	Generator
a-Methyldopa-3-0-sulfuric acid	Generator
a-Methyldopa-3-0-sulphate	Generator
a-Methyldopa-3-0-sulphuric acid	Generator
alpha-Methyldopa-3-0-sulfuric acid	Generator
alpha-Methyldopa-3-0-sulphate	Generator
alpha-Methyldopa-3-0-sulphuric acid	Generator
Α-methyldopa-3-0-sulfate	Generator
Α-methyldopa-3-0-sulfuric acid	Generator
Α-methyldopa-3-0-sulphate	Generator
Α-methyldopa-3-0-sulphuric acid	Generator
(2S)-2-Amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoate	Generator
(2S)-2-Amino-3-[4-hydroxy-3-(sulphooxy)phenyl]-2-methylpropanoate	Generator
(2S)-2-Amino-3-[4-hydroxy-3-(sulphooxy)phenyl]-2-methylpropanoic acid	Generator

Chemical Formula

C₁₀H₁₃NO₇S

Average Molecular Weight

291.27

Monoisotopic Molecular Weight

291.041272937

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

C[C@](N)(CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C10H13NO7S/c1-10(11,9(13)14)5-6-2-3-7(12)8(4-6)18-19(15,16)17/h2-4,12H,5,11H2,1H3,(H,13,14)(H,15,16,17)/t10-/m0/s1

InChI Key

SDUXLAZRTNQALM-JTQLQIEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylsulfate
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
D-alpha-amino acid
Phenylpropane
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Amino acid or derivatives
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Primary amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0142153)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.48 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	0.037	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	9.56	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	63.78 m³·mol⁻¹	ChemAxon
Polarizability	25.85 Å³	ChemAxon
Number of Rings	1	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

HMDB0142153

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093344

KNApSAcK ID

Not Available

Chemspider ID

52084138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91799718

PDB ID

Not Available

ChEBI ID

173265

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid (CFc000122562)

MOL for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

3D MOL for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

3D SDF for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

3D-SDF for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

PDB for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

3D PDB for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

SMILES for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

INCHI for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

Structure for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)

3D Structure for CFc000122562 ((2S)-2-amino-3-[4-hydroxy-3-(sulfooxy)phenyl]-2-methylpropanoic acid)