(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(4-hydroxyphenyl)butanoic acid

• ChemBase编号: 809516
• 分子式: C25H23NO5
• 平均质量: 417.45382
• 单一同位素质量: 417.15762284
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)O)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccc(cc1)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO5/c27-17-12-9-16(10-13-17)11-14-23(24(28)29)26-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22-23,27H,11,14-15H2,(H,26,30)(H,28,29)/t23-/m1/s1
• InChIKey: FZGWIJTZHIPMMG-HSZRJFAPSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.7101343
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.053589
• LogD (pH = 7.4): 1.5379126
• Log P: 4.8426466
• 摩尔折射率: 115.778 cm^3
• 极化性: 46.035248 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%