5-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid

• ChemBase编号: 282276
• 分子式: C11H18F3NO4
• 平均质量: 285.2601296
• 单一同位素质量: 285.11879272
• SMILES: C(C(CC(=O)O)CCNC(=O)OC(C)(C)C)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-5-4-7(6-8(16)17)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: VBVHGWGVTGSANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid
• IUPAC传统名: 5-[(tert-butoxycarbonyl)amino]-3-(trifluoromethyl)pentanoic acid
• 别名: 5-{[(tert-butoxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid

登记号

• MDL号: MFCD17977168
• PubChem SID: 180667807
• PubChem CID: 50986501

理论计算性质

• Acid pKa: 3.953767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32526112
• LogD (pH = 7.4): -1.3058069
• Log P: 1.8791778
• 摩尔折射率: 60.3383 cm^3
• 极化性: 23.045109 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%