(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-[2-(trifluoromethyl)phenyl]butanoic acid

• ChemBase编号: 809561
• 分子式: C26H22F3NO4
• 平均质量: 469.4523896
• 单一同位素质量: 469.15009285
• SMILES: C(=O)([C@H](CCc1c(cccc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1ccccc1C(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22F3NO4/c27-26(28,29)22-12-6-1-7-16(22)13-14-23(24(31)32)30-25(33)34-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21,23H,13-15H2,(H,30,33)(H,31,32)/t23-/m0/s1
• InChIKey: OQCKZFPPEYXSHT-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-[2-(trifluoromethyl)phenyl]butanoic acid
• IUPAC传统名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[2-(trifluoromethyl)phenyl]butanoic acid
• 别名: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-(2-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID

理论计算性质

• Acid pKa: 4.079813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5910387
• LogD (pH = 7.4): 2.9125404
• Log P: 6.0240607
• 摩尔折射率: 119.7708 cm^3
• 极化性: 46.395477 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%