(3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,5-difluorophenyl)propanoic acid

• ChemBase编号: 807673
• 分子式: C14H17F2NO4
• 平均质量: 301.2858864
• 单一同位素质量: 301.11256447
• SMILES: C(=O)(C[C@@H](c1cc(cc(c1)F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1cc(F)cc(c1)F)CC(=O)O
• InChI: InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: RYCRCZJICXQXBP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3,5-difluorophenyl)propanoic acid
• IUPAC传统名: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid
• 别名: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-(3,5-DIFLUORO-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.047045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1869086
• LogD (pH = 7.4): -0.48019072
• Log P: 2.6512787
• 摩尔折射率: 70.2914 cm^3
• 极化性: 27.029505 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%