(2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

• ChemBase编号: 98261
• 分子式: C10H13F6NO4
• 平均质量: 325.2049392
• 单一同位素质量: 325.07487722
• SMILES: FC(F)(C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H13F6NO4/c1-8(2,3)21-7(20)17-4(6(18)19)5(9(11,12)13)10(14,15)16/h4-5H,1-3H3,(H,17,20)(H,18,19)/t4-/m0/s1
• InChIKey: ADHFSDGXBRYNQG-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
• 别名: (L)-2-Amino-3-(trifluoromethyl)-4,4,4-trifluorobutanoic acid, N-BOC protected; (L)-4,4,4,4',4',4'-Hexafluorovaline, N-BOC proctected

登记号

• MDL号: MFCD08532475
• PubChem SID: 162084711
• PubChem CID: 26599218

理论计算性质

• Acid pKa: 3.1718092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.04507922
• LogD (pH = 7.4): -1.1489067
• Log P: 2.3522177
• 摩尔折射率: 56.0793 cm^3
• 极化性: 21.23289 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

安全信息

• 保存注意事项: Irritant