(2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase编号: 809581
• 分子式: C27H21F6NO4
• 平均质量: 537.4503592
• 单一同位素质量: 537.13747748
• SMILES: C(=O)([C@H](CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H21F6NO4/c28-26(29,30)16-11-15(12-17(13-16)27(31,32)33)9-10-23(24(35)36)34-25(37)38-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11-13,22-23H,9-10,14H2,(H,34,37)(H,35,36)/t23-/m0/s1
• InChIKey: QYXHEJBAOGASNT-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC传统名: (2S)-4-[3,5-bis(trifluoromethyl)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• 别名: (S)-4-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

理论计算性质

• Acid pKa: 3.5767496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9841294
• LogD (pH = 7.4): 3.5508702
• Log P: 6.901909
• 摩尔折射率: 125.7445 cm^3
• 极化性: 47.61805 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%