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

• ChemBase编号: 809309
• 分子式: C16H17F6NO4
• 平均质量: 401.3008992
• 单一同位素质量: 401.10617735
• SMILES: C(=O)([C@H](Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(12(24)25)6-8-4-9(15(17,18)19)7-10(5-8)16(20,21)22/h4-5,7,11H,6H2,1-3H3,(H,23,26)(H,24,25)/t11-/m0/s1
• InChIKey: LMMRWUKBBWHZMM-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 3.3335416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1744301
• LogD (pH = 7.4): 0.9065364
• Log P: 4.3254094
• 摩尔折射率: 81.9367 cm^3
• 极化性: 30.277119 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%