(2R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(3-phenylphenyl)methyl]propanoic acid

• ChemBase编号: 810081
• 分子式: C31H27NO4
• 平均质量: 477.55038
• 单一同位素质量: 477.19400835
• SMILES: C(=O)([C@H](Cc1cccc(c1)c1ccccc1)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C31H27NO4/c33-30(34)24(18-21-9-8-12-23(17-21)22-10-2-1-3-11-22)19-32-31(35)36-20-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h1-17,24,29H,18-20H2,(H,32,35)(H,33,34)/t24-/m1/s1
• InChIKey: UVPUSKZTJPKWCL-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(3-phenylphenyl)methyl]propanoic acid
• IUPAC传统名: (2R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[(3-phenylphenyl)methyl]propanoic acid
• 别名: (R)-3-BIPHENYL-3-YL-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.4377093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.385253
• LogD (pH = 7.4): 3.6235003
• Log P: 6.48215
• 摩尔折射率: 139.1893 cm^3
• 极化性: 56.45859 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%