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

• ChemBase编号: 811769
• 分子式: C20H28N2O6
• 平均质量: 392.44612
• 单一同位素质量: 392.19473663
• SMILES: N1(CC(CC1)CC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H28N2O6/c1-20(2,3)28-18(25)21-16(17(23)24)11-15-9-10-22(12-15)19(26)27-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: DTNDHZOHUDGRKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(benzyloxy)carbonyl]pyrrolidin-3-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC传统名: 3-{1-[(benzyloxy)carbonyl]pyrrolidin-3-yl}-2-[(tert-butoxycarbonyl)amino]propanoic acid
• 别名: 3-(2-TERT-BUTOXYCARBONYLAMINO-2-CARBOXY-ETHYL)-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER

理论计算性质

• Acid pKa: 3.7945676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.90720105
• LogD (pH = 7.4): -0.6502254
• Log P: 2.6146436
• 摩尔折射率: 101.3982 cm^3
• 极化性: 39.767292 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%