(2R)-2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase编号: 119419
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)O)Cc2ccccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C20H28N2O5/c1-20(2,3)27-19(26)22-11-9-15(10-12-22)17(23)21-16(18(24)25)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,23)(H,24,25)/t16-/m1/s1
• InChIKey: FKCVTDVCCAOPGT-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC传统名: (2R)-2-{[1-(tert-butoxycarbonyl)piperidin-4-yl]formamido}-3-phenylpropanoic acid
• 别名: (R)-2-(1-(tert-butoxycarbonyl)piperidine-4-carboxamido)-3-phenylpropanoic acid

登记号

• PubChem SID: 162107581
• PubChem CID: 664169

理论计算性质

• Acid pKa: 3.8044865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5853558
• LogD (pH = 7.4): -0.9770905
• Log P: 2.2832327
• 摩尔折射率: 99.9868 cm^3
• 极化性: 39.044437 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true