(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 807728
• 分子式: C26H22N2O4
• 平均质量: 426.46388
• 单一同位素质量: 426.15795719
• SMILES: C(=O)(C[C@@H](c1c[nH]c2c1cccc2)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](c1c[nH]c2c1cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22N2O4/c29-25(30)13-24(21-14-27-23-12-6-5-11-20(21)23)28-26(31)32-15-22-18-9-3-1-7-16(18)17-8-2-4-10-19(17)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1
• InChIKey: WGGNNGXJQUJDOZ-DEOSSOPVSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
• 别名: (S)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(1H-INDOL-3-YL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.3681216
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4354966
• LogD (pH = 7.4): 1.6841974
• Log P: 4.5965676
• 摩尔折射率: 120.1519 cm^3
• 极化性: 48.81924 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%