(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(2,4,5-trimethoxyphenyl)methyl]propanoic acid

• ChemBase编号: 810059
• 分子式: C28H29NO7
• 平均质量: 491.53236
• 单一同位素质量: 491.19440227
• SMILES: C(=O)([C@@H](Cc1c(cc(c(c1)OC)OC)OC)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cc(OC)c(cc1C[C@H](C(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2)OC
• InChI: InChI=1S/C28H29NO7/c1-33-24-14-26(35-3)25(34-2)13-17(24)12-18(27(30)31)15-29-28(32)36-16-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,13-14,18,23H,12,15-16H2,1-3H3,(H,29,32)(H,30,31)/t18-/m0/s1
• InChIKey: OIGNRWOEHSHLJA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(2,4,5-trimethoxyphenyl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[(2,4,5-trimethoxyphenyl)methyl]propanoic acid
• 别名: (S)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(2,4,5-TRIMETHOXY-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.8857455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7424731
• LogD (pH = 7.4): 1.1410134
• Log P: 4.361911
• 摩尔折射率: 133.4427 cm^3
• 极化性: 52.98571 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%