2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid

• ChemBase ID: 153709
• Molecular Formular: C29H46N2O3S
• Molecular Mass: 502.75214
• Monoisotopic Mass: 502.32291434
• SMILES: CC(C)(C(=O)O)Sc1ccc(cc1)CCN(CCCCC1CCCCC1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(N(CCc1ccc(cc1)SC(C(=O)O)(C)C)CCCCC1CCCCC1)NC1CCCCC1
• InChI: InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: PKNYXWMTHFMHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
• Synonyms: 2-(4-(2-(1-Cyclohexanebutyl)-3-cyclohexylureido)ethyl)-phenyl-thio)-2-methyl-propionic acid; GW7647

Database IDs

• CAS Number: 265129-71-3
• MDL Number: MFCD06798379
• PubChem SID: 162247848; 24278790
• PubChem CID: 3392731

CALCULATED PROPERTIES

• Acid pKa: 4.18378
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.9519687
• LogD (pH = 7.4): 4.2415943
• Log P: 7.2860312
• Molar Refractivity: 146.0378 cm^3
• Polarizability: 57.125908 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble16 mg/mL; H2O: insoluble
• Apperance: white

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PPARA(5465)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C29H46N2O3S

DETAILS

Sigma Aldrich - G6793

Biochem/physiol Actions
Potent human PPARα agonist. Use to study the biology of PPARα receptor in human cells.
Legal Information
Sold for research purposes only under agreement from Glaxo-Smith-Kline