ChemFOnt: Showing chemical card for 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid (CFc000165682)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:18 UTC

Chemfont ID

CFc000165682

Molecule Identification

Common Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid

Definition

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoate	Generator
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-3-(4-hydroxyphenyl)-2-(sulphooxy)propanoate	Generator
3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulphanyl]-3-(4-hydroxyphenyl)-2-(sulphooxy)propanoic acid	Generator

Chemical Formula

C₁₉H₂₄N₂O₇S₂

Average Molecular Weight

456.53

Monoisotopic Molecular Weight

456.102493469

IUPAC Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid

Traditional Name

3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)CCNC1=CC=CC=C1SC(C(OS(O)(=O)=O)C(O)=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H24N2O7S2/c1-21(2)12-11-20-15-5-3-4-6-16(15)29-18(13-7-9-14(22)10-8-13)17(19(23)24)28-30(25,26)27/h3-10,17-18,20,22H,11-12H2,1-2H3,(H,23,24)(H,25,26,27)

InChI Key

ZTLDRSROFUVRMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Aryl thioether
Phenylalkylamine
Aniline or substituted anilines
Thiophenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Alkylarylthioether
Monocyclic benzene moiety
Monosaccharide
Sulfuric acid monoester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Amino acid
Thioether
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary amine
Organonitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	0.2 g/L	ALOGPS
logP	1.27	ALOGPS
logP	0.74	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	115.58 m³·mol⁻¹	ChemAxon
Polarizability	45.06 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

HMDB0185412

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 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid (CFc000165682)

MOL for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

3D MOL for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

3D SDF for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

3D-SDF for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

PDB for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

3D PDB for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

SMILES for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

INCHI for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

Structure for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)

3D Structure for CFc000165682 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-3-(4-hydroxyphenyl)-2-(sulfooxy)propanoic acid)