(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-phenylphenyl)methyl]propanoic acid

• ChemBase编号: 810085
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)c1ccccc1)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(cc1)c1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-14-18(19(23)24)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
• InChIKey: DIYJETFRZDVSGV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(4-phenylphenyl)methyl]propanoic acid
• IUPAC传统名: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(4-phenylphenyl)methyl]propanoic acid
• 别名: (S)-3-BIPHENYL-4-YL-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.555764
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3603415
• LogD (pH = 7.4): 1.5868632
• Log P: 4.350219
• 摩尔折射率: 99.9825 cm^3
• 极化性: 40.25704 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: true

分子性质

产品相关信息

• 纯度: 98%