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

• ChemBase编号: 809657
• 分子式: C25H21Cl2NO4
• 平均质量: 470.34454
• 单一同位素质量: 469.08476352
• SMILES: C(=O)([C@H](CCc1cc(c(cc1)Cl)Cl)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1ccc(c(c1)Cl)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21Cl2NO4/c26-21-11-9-15(13-22(21)27)10-12-23(24(29)30)28-25(31)32-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-9,11,13,20,23H,10,12,14H2,(H,28,31)(H,29,30)/t23-/m0/s1
• InChIKey: PFXPBECQTWZDJP-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.7781034
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6309547
• LogD (pH = 7.4): 3.081999
• Log P: 6.3543015
• 摩尔折射率: 123.4067 cm^3
• 极化性: 49.193718 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%