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

• ChemBase编号: 807717
• 分子式: C30H25NO4
• 平均质量: 463.5238
• 单一同位素质量: 463.17835829
• SMILES: C(=O)(C[C@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1cccc(c1)c1ccccc1)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H25NO4/c32-29(33)18-28(22-12-8-11-21(17-22)20-9-2-1-3-10-20)31-30(34)35-19-27-25-15-6-4-13-23(25)24-14-5-7-16-26(24)27/h1-17,27-28H,18-19H2,(H,31,34)(H,32,33)/t28-/m0/s1
• InChIKey: SDFFPFBDCJYDEE-NDEPHWFRSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.4280863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.039304
• LogD (pH = 7.4): 3.2788382
• Log P: 6.145031
• 摩尔折射率: 134.2016 cm^3
• 极化性: 54.609386 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%