(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-phenylphenyl)butanoic acid

• ChemBase编号: 809738
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: C(=O)([C@@H](CCc1cccc(c1)c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-18(19(23)24)13-12-15-8-7-11-17(14-15)16-9-5-4-6-10-16/h4-11,14,18H,12-13H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1
• InChIKey: KCKKEDSHPGWRCA-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-phenylphenyl)butanoic acid
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(3-phenylphenyl)butanoic acid
• 别名: (R)-4-BIPHENYL-3-YL-2-TERT-BUTOXYCARBONYLAMINO-BUTYRIC ACID

理论计算性质

• Acid pKa: 4.1526203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.297882
• LogD (pH = 7.4): 1.5963786
• Log P: 4.6615067
• 摩尔折射率: 99.7265 cm^3
• 极化性: 40.25729 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%