ChemFOnt: Showing chemical card for 2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CFc000224679)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:23 UTC

Chemfont ID

CFc000224679

Molecule Identification

Common Name

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

Definition

2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid, also known as SK and F 104353-Z2 or pobilukast edamine, 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 2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoate	Generator
3-[(2-Carboxyethyl)sulfanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate	HMDB
3-[(2-Carboxyethyl)sulphanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate	HMDB
3-[(2-Carboxyethyl)sulphanyl]-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoic acid	HMDB
SK And F 104353-Z2	HMDB
SK And F-104353	HMDB
2-Hydroxy-3-((2-carboxyethyl)thio)-3-(2-(8-phenyloctyl)phenyl)propanoic acid	HMDB
SK And F 104353	HMDB
Pobilukast edamine	HMDB
Pobilukast, sodium salt	HMDB
Pobilukast	HMDB
Pobilukast edamine, (R-(r,s))-isomer	HMDB

Chemical Formula

C₂₆H₃₄O₅S

Average Molecular Weight

458.61

Monoisotopic Molecular Weight

458.212695369

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(C(SCCC(O)=O)C1=CC=CC=C1CCCCCCCCC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C26H34O5S/c27-23(28)18-19-32-25(24(29)26(30)31)22-17-11-10-16-21(22)15-9-4-2-1-3-6-12-20-13-7-5-8-14-20/h5,7-8,10-11,13-14,16-17,24-25,29H,1-4,6,9,12,15,18-19H2,(H,27,28)(H,30,31)

InChI Key

PZIFPMYXXCAOCC-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
Alpha-hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Sulfenyl compound
Thioether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Organosulfur compound
Carbonyl group
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	0.00049 g/L	ALOGPS
logP	4.78	ALOGPS
logP	6.54	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	128.25 m³·mol⁻¹	ChemAxon
Polarizability	51.92 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

HMDB0245143

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8066048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9890377

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid (CFc000224679)

MOL for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

3D MOL for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

3D SDF for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

3D-SDF for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

PDB for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

3D PDB for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

SMILES for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

INCHI for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

Structure for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)

3D Structure for CFc000224679 (2-Hydroxy-3-[(2-carboxyethyl)thio]-3-[2-(8-phenyloctyl)phenyl]propanoic acid)