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

• ChemBase编号: 809593
• 分子式: C15H19F2NO4
• 平均质量: 315.3124664
• 单一同位素质量: 315.12821453
• SMILES: C(=O)([C@H](CCc1c(cc(cc1)F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-12(13(19)20)7-5-9-4-6-10(16)8-11(9)17/h4,6,8,12H,5,7H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: VIAQJZIBBDDLGW-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.713121
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5135547
• LogD (pH = 7.4): -4.5652848E-4
• Log P: 3.299685
• 摩尔折射率: 75.0231 cm^3
• 极化性: 28.844954 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%