ChemFOnt: Showing chemical card for 3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CFc000165645)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:58:15 UTC

Chemfont ID

CFc000165645

Molecule Identification

Common Name

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

Definition

SCHEMBL9701799 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 SCHEMBL9701799.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆N₂O₄S

Average Molecular Weight

390.5

Monoisotopic Molecular Weight

390.161328499

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(SC1=CC=CC=C1NCCN(C)C)C(O)C(O)=O

InChI Identifier

InChI=1S/C20H26N2O4S/c1-22(2)13-12-21-16-6-4-5-7-17(16)27-19(18(23)20(24)25)14-8-10-15(26-3)11-9-14/h4-11,18-19,21,23H,12-13H2,1-3H3,(H,24,25)

InChI Key

GKFXWQKQXFHGQP-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
Phenol ether
Thiophenol ether
Aniline or substituted anilines
Phenylalkylamine
Methoxybenzene
Anisole
Aryl thioether
Phenoxy compound
Alkyl aryl ether
Alkylarylthioether
Secondary aliphatic/aromatic amine
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Benzenoid
Alpha-hydroxy acid
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Secondary amine
Thioether
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Sulfenyl compound
Alcohol
Amine
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur 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	0.054 g/L	ALOGPS
logP	3.36	ALOGPS
logP	-0.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	110.07 m³·mol⁻¹	ChemAxon
Polarizability	41.92 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

HMDB0185375

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

12831857

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]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid (CFc000165645)

MOL for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D MOL for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D SDF for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D-SDF for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

PDB for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D PDB for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

SMILES for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

INCHI for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

Structure for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)

3D Structure for CFc000165645 (3-[(2-{[2-(dimethylamino)ethyl]amino}phenyl)sulfanyl]-2-hydroxy-3-(4-methoxyphenyl)propanoic acid)