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

• ChemBase编号: 809940
• 分子式: C16H20F3NO4
• 平均质量: 347.3295096
• 单一同位素质量: 347.13444279
• SMILES: C(=O)([C@@H](Cc1cc(ccc1)C(F)(F)F)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-9-11(13(21)22)7-10-5-4-6-12(8-10)16(17,18)19/h4-6,8,11H,7,9H2,1-3H3,(H,20,23)(H,21,22)/t11-/m0/s1
• InChIKey: GVRRJLNXJXFRRS-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.4437013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.489436
• LogD (pH = 7.4): 0.72690713
• Log P: 3.580842
• 摩尔折射率: 80.82 cm^3
• 极化性: 30.558239 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%