(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-{[2-(trifluoromethoxy)phenyl]methyl}propanoic acid

• ChemBase编号: 809912
• 分子式: C16H20F3NO5
• 平均质量: 363.3289096
• 单一同位素质量: 363.12935741
• SMILES: C(=O)([C@@H](Cc1c(cccc1)OC(F)(F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H20F3NO5/c1-15(2,3)25-14(23)20-9-11(13(21)22)8-10-6-4-5-7-12(10)24-16(17,18)19/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
• InChIKey: WDQNHVDNGXJKOR-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.323617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9316335
• LogD (pH = 7.4): 1.1884316
• Log P: 4.134105
• 摩尔折射率: 77.9166 cm^3
• 极化性: 31.33462 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%