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

• ChemBase编号: 809921
• 分子式: C26H22F3NO5
• 平均质量: 485.4517896
• 单一同位素质量: 485.14500747
• SMILES: C(=O)([C@@H](Cc1cc(ccc1)OC(F)(F)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C26H22F3NO5/c27-26(28,29)35-18-7-5-6-16(13-18)12-17(24(31)32)14-30-25(33)34-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,13,17,23H,12,14-15H2,(H,30,33)(H,31,32)/t17-/m0/s1
• InChIKey: KYHBXILGBZTMKL-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.283901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.026409
• LogD (pH = 7.4): 3.2913802
• Log P: 6.266036
• 摩尔折射率: 117.1234 cm^3
• 极化性: 47.130264 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%