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

• ChemBase编号: 810025
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1)OC)OC)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cc(OC)ccc1C[C@H](C(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO6/c1-32-19-12-11-17(25(14-19)33-2)13-18(26(29)30)15-28-27(31)34-16-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,14,18,24H,13,15-16H2,1-2H3,(H,28,31)(H,29,30)/t18-/m0/s1
• InChIKey: BJGBTPDXHVUVTB-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2,4-dimethoxyphenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (2S)-2-[(2,4-dimethoxyphenyl)methyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (S)-3-(2,4-DIMETHOXY-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.9961238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0063784
• LogD (pH = 7.4): 1.3582928
• Log P: 4.519582
• 摩尔折射率: 126.9795 cm^3
• 极化性: 50.46457 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%