4-({[(tert-butoxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid

• ChemBase编号: 282274
• 分子式: C11H18F3NO4
• 平均质量: 285.2601296
• 单一同位素质量: 285.11879272
• SMILES: C(C(CNC(=O)OC(C)(C)C)CCC(=O)O)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-6-7(11(12,13)14)4-5-8(16)17/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: FXYVLZDJFMXCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(tert-butoxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid
• IUPAC传统名: 4-{[(tert-butoxycarbonyl)amino]methyl}-5,5,5-trifluoropentanoic acid
• 别名: 4-({[(tert-butoxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid

登记号

• MDL号: MFCD17977166
• PubChem SID: 180667805
• PubChem CID: 50986490

理论计算性质

• Acid pKa: 3.9617326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.29448086
• LogD (pH = 7.4): -1.3657498
• Log P: 1.8413152
• 摩尔折射率: 60.1843 cm^3
• 极化性: 23.045118 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

理化性质

• 疏水性(logP): 1.422

产品相关信息

• 纯度: 95%