10-{[(tert-butoxy)carbonyl]amino}decanoic acid

• ChemBase编号: 162474
• 分子式: C15H29NO4
• 平均质量: 287.39506
• 单一同位素质量: 287.20965841
• SMILES: N(CCCCCCCCCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H29NO4/c1-15(2,3)20-14(19)16-12-10-8-6-4-5-7-9-11-13(17)18/h4-12H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: DUNPXMOBBKBKHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-{[(tert-butoxy)carbonyl]amino}decanoic acid
• IUPAC传统名: 10-[(tert-butoxycarbonyl)amino]decanoic acid
• 别名: 10-[[(1,1-Dimethylethoxy)carbonyl]amino]decanoic Acid; 10-(N-Boc-amino)decanoic Acid

登记号

• CAS号: 173606-50-3
• PubChem SID: 162256609
• PubChem CID: 4321832

理论计算性质

• Acid pKa: 4.9520197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8819022
• LogD (pH = 7.4): 1.1227672
• Log P: 3.5377078
• 摩尔折射率: 77.9368 cm^3
• 极化性: 30.7933 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B617775

An aliphatic carboxylic acid containing an amine protecting group. Used as a reagent in the preparation of various pharmaceutical compounds.