(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(3,5-difluorophenyl)butanoic acid

• ChemBase编号: 812384
• 分子式: C15H19F2NO4
• 平均质量: 315.3124664
• 单一同位素质量: 315.12821453
• SMILES: C(=O)([C@@H](CCc1cc(cc(c1)F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)CCc1cc(F)cc(c1)F
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-12(13(19)20)5-4-9-6-10(16)8-11(17)7-9/h6-8,12H,4-5H2,1-3H3,(H,18,21)(H,19,20)/t12-/m1/s1
• InChIKey: HMEBRPWJVMJDBK-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(3,5-difluorophenyl)butanoic acid
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(3,5-difluorophenyl)butanoic acid
• 别名: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(3,5-DIFLUORO-PHENYL)-BUTYRIC ACID

理论计算性质

• Acid pKa: 3.7130191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5134563
• LogD (pH = 7.4): -4.9826456E-4
• Log P: 3.299685
• 摩尔折射率: 75.0231 cm^3
• 极化性: 28.845024 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%