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

• ChemBase编号: 809968
• 分子式: C15H19F2NO4
• 平均质量: 315.3124664
• 单一同位素质量: 315.12821453
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1)F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-8-10(13(19)20)6-9-4-5-11(16)7-12(9)17/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: SCLNICRSLHABLU-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.117436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5912842
• LogD (pH = 7.4): -0.09950019
• Log P: 2.9883974
• 摩尔折射率: 75.2791 cm^3
• 极化性: 28.844852 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%