(2S)-3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase编号: 813637
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: N([C@@H](CC1CCN(CC1)C(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O6/c1-21(2,3)29-19(26)22-17(18(24)25)13-15-9-11-23(12-10-15)20(27)28-14-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1
• InChIKey: OSWNGAXIPREVLH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC传统名: (2S)-3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-[(tert-butoxycarbonyl)amino]propanoic acid
• 别名: 3-[1-[(BENZYLOXY)CARBONYL]PIPERIDIN-4-YL]-N-(TERT-BUTOXYCARBONYL)ALANINE

登记号

• CAS号: 195877-90-8

理论计算性质

• Acid pKa: 3.7817235
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2614089
• LogD (pH = 7.4): -0.28942212
• Log P: 2.9812586
• 摩尔折射率: 106.0762 cm^3
• 极化性: 41.598495 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%