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

• ChemBase编号: 809212
• 分子式: C26H25NO7
• 平均质量: 463.4792
• 单一同位素质量: 463.16310215
• SMILES: [C@@H](C(=O)O)(c1c(c(c(cc1)OC)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: COc1c(ccc(c1OC)OC)[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO7/c1-31-21-13-12-19(23(32-2)24(21)33-3)22(25(28)29)27-26(30)34-14-20-17-10-6-4-8-15(17)16-9-5-7-11-18(16)20/h4-13,20,22H,14H2,1-3H3,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: CVWYEEYUWYQJED-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.351593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8061813
• LogD (pH = 7.4): 0.5253172
• Log P: 3.9399683
• 摩尔折射率: 123.8307 cm^3
• 极化性: 49.304653 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%