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

• ChemBase编号: 812234
• 分子式: C17H30N2O6
• 平均质量: 358.4299
• 单一同位素质量: 358.21038669
• SMILES: N1(C(CCC1)CC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O6/c1-16(2,3)24-14(22)18-12(13(20)21)10-11-8-7-9-19(11)15(23)25-17(4,5)6/h11-12H,7-10H2,1-6H3,(H,18,22)(H,20,21)
• InChIKey: XNUHBMGSRSBJDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.0224595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.512961
• LogD (pH = 7.4): -1.1451544
• Log P: 2.000892
• 摩尔折射率: 90.4178 cm^3
• 极化性: 35.74687 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%