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

• ChemBase编号: 153709
• 分子式: C29H46N2O3S
• 平均质量: 502.75214
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
• IUPAC传统名: 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid
• 别名: 2-(4-(2-(1-Cyclohexanebutyl)-3-cyclohexylureido)ethyl)-phenyl-thio)-2-methyl-propionic acid; GW7647

登记号

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

理论计算性质

• Acid pKa: 4.18378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.9519687
• LogD (pH = 7.4): 4.2415943
• Log P: 7.2860312
• 摩尔折射率: 146.0378 cm^3
• 极化性: 57.125908 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble16 mg/mL; H2O: insoluble
• 外观: white

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... PPARA(5465)

产品相关信息

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

详细说明

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