ChemFOnt: Showing chemical card for Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- (CFc000239102)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:54 UTC

Chemfont ID

CFc000239102

Molecule Identification

Common Name

Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-

Definition

3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]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-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(2-Carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoate	Generator
3-[(2-Carboxyethyl)sulphanyl]-3-[2-(8-phenyloctyl)phenyl]propanoate	Generator
3-[(2-Carboxyethyl)sulphanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid	Generator

Chemical Formula

C₂₆H₃₄O₄S

Average Molecular Weight

442.61

Monoisotopic Molecular Weight

442.217780749

IUPAC Name

3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

Traditional Name

3-[(2-carboxyethyl)sulfanyl]-3-[2-(8-phenyloctyl)phenyl]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCSC(CC(O)=O)C1=CC=CC=C1CCCCCCCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C26H34O4S/c27-25(28)18-19-31-24(20-26(29)30)23-17-11-10-16-22(23)15-9-4-2-1-3-6-12-21-13-7-5-8-14-21/h5,7-8,10-11,13-14,16-17,24H,1-4,6,9,12,15,18-20H2,(H,27,28)(H,29,30)

InChI Key

QTZPRMCKSZATQD-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
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Thioether
Sulfenyl compound
Dialkylthioether
Organooxygen compound
Organic oxide
Organosulfur compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00012 g/L	ALOGPS
logP	5.19	ALOGPS
logP	7.33	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	126.83 m³·mol⁻¹	ChemAxon
Polarizability	51.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0259585

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7979178

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9803418

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)- (CFc000239102)

MOL for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D MOL for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D SDF for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D-SDF for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

PDB for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D PDB for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

SMILES for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

INCHI for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

Structure for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)

3D Structure for CFc000239102 (Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-)