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

• ChemBase编号: 809547
• 分子式: C26H22F3NO5
• 平均质量: 485.4517896
• 单一同位素质量: 485.14500747
• SMILES: C(=O)([C@H](CCc1cc(ccc1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cccc(c1)OC(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22F3NO5/c27-26(28,29)35-17-7-5-6-16(14-17)12-13-23(24(31)32)30-25(33)34-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-23H,12-13,15H2,(H,30,33)(H,31,32)/t23-/m0/s1
• InChIKey: ANDABNUIKOIKGZ-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.98338
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.051879
• LogD (pH = 7.4): 3.408797
• Log P: 6.577324
• 摩尔折射率: 116.8674 cm^3
• 极化性: 47.130367 Å^3
• 极化表面积: 84.86 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%