ChemFOnt: Showing chemical card for 2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid (CFc000163886)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:06 UTC

Chemfont ID

CFc000163886

Molecule Identification

Common Name

2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid

Definition

2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoate	Generator
2-Amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulphooxy)cyclohex-3-en-1-yl]sulphanyl}propanoate	Generator
2-Amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulphooxy)cyclohex-3-en-1-yl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₁₁H₁₇NO₉S₂

Average Molecular Weight

371.38

Monoisotopic Molecular Weight

371.034473479

IUPAC Name

2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid

Traditional Name

2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CSC1CC(OS(O)(=O)=O)C=CC1(O)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H17NO9S2/c12-7(10(15)16)5-22-8-3-6(21-23(18,19)20)1-2-11(8,17)4-9(13)14/h1-2,6-8,17H,3-5,12H2,(H,13,14)(H,15,16)(H,18,19,20)

InChI Key

UGQMBUKUKUVAMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Cysteine and derivatives

Alternative Parents

Substituents

Cysteine or derivatives
Alpha-amino acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Fatty acyl
Tertiary alcohol
Organic sulfuric acid or derivatives
Amino acid
Sulfenyl compound
Thioether
Carboxylic acid
Dialkylthioether
Organic oxide
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	5.68 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.53 m³·mol⁻¹	ChemAxon
Polarizability	33.37 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

HMDB0183596

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-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid (CFc000163886)

MOL for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

3D MOL for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

3D SDF for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

3D-SDF for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

PDB for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

3D PDB for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

SMILES for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

INCHI for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

Structure for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)

3D Structure for CFc000163886 (2-amino-3-{[2-(carboxymethyl)-2-hydroxy-5-(sulfooxy)cyclohex-3-en-1-yl]sulfanyl}propanoic acid)