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

• ChemBase编号: 809713
• 分子式: C28H29NO7
• 平均质量: 491.53236
• 单一同位素质量: 491.19440227
• SMILES: C(=O)([C@H](CCc1c(c(c(cc1)OC)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1ccc(c(c1OC)OC)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO7/c1-33-24-15-13-17(25(34-2)26(24)35-3)12-14-23(27(30)31)29-28(32)36-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,13,15,22-23H,12,14,16H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1
• InChIKey: RVFHVFDWKLLWIT-QHCPKHFHSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.4414554
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6253166
• LogD (pH = 7.4): 1.28114
• Log P: 4.673198
• 摩尔折射率: 133.1867 cm^3
• 极化性: 52.988213 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%