(2S)-2-(3,4-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid

• ChemBase编号: 809153
• 分子式: C23H17F2NO4
• 平均质量: 409.3821864
• 单一同位素质量: 409.11256447
• SMILES: [C@H](C(=O)O)(NC(=O)OCC1c2ccccc2c2ccccc12)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N[C@@H](c1ccc(c(c1)F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H17F2NO4/c24-19-10-9-13(11-20(19)25)21(22(27)28)26-23(29)30-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-11,18,21H,12H2,(H,26,29)(H,27,28)/t21-/m0/s1
• InChIKey: FFCPVPFWFAMQCF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3,4-difluorophenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC传统名: (S)-(3,4-difluorophenyl)({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• 别名: (S)-(3,4-DIFLUORO-PHENYL)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-ACETIC ACID

理论计算性质

• Acid pKa: 3.5542624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7589355
• LogD (pH = 7.4): 1.3399237
• Log P: 4.698386
• 摩尔折射率: 104.8739 cm^3
• 极化性: 41.081898 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%