(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-[4-(trifluoromethyl)phenyl]acetic acid

• ChemBase编号: 809126
• 分子式: C14H16F3NO4
• 平均质量: 319.2763496
• 单一同位素质量: 319.10314266
• SMILES: [C@@H](C(=O)O)(c1ccc(cc1)C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccc(cc1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: RAIYJIQGEQQZLD-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-[4-(trifluoromethyl)phenyl]acetic acid
• IUPAC传统名: (S)-[(tert-butoxycarbonyl)amino][4-(trifluoromethyl)phenyl]acetic acid
• 别名: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-[4-(TRIFLUOROMETHYL)PHENYL]ACETIC ACID

理论计算性质

• Acid pKa: 3.7699661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4276917
• LogD (pH = 7.4): -0.1170284
• Log P: 3.1588998
• 摩尔折射率: 71.208 cm^3
• 极化性: 26.94838 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%