(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}acetic acid

• ChemBase编号: 809131
• 分子式: C15H15F6NO4
• 平均质量: 387.2743192
• 单一同位素质量: 387.09052729
• SMILES: [C@@H](C(=O)O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H15F6NO4/c1-13(2,3)26-12(25)22-10(11(23)24)7-4-8(14(16,17)18)6-9(5-7)15(19,20)21/h4-6,10H,1-3H3,(H,22,25)(H,23,24)/t10-/m0/s1
• InChIKey: PUNREVXVOXJACW-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC传统名: (S)-[3,5-bis(trifluoromethyl)phenyl][(tert-butoxycarbonyl)amino]acetic acid
• 别名: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ACETIC ACID

理论计算性质

• Acid pKa: 3.1556864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7179387
• LogD (pH = 7.4): 0.58357584
• Log P: 4.0367484
• 摩尔折射率: 77.1817 cm^3
• 极化性: 28.505386 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%