(2S,4S)-4-{[(tert-butoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 309088
• 分子式: C11H20N2O4
• 平均质量: 244.2875
• 单一同位素质量: 244.14230713
• SMILES: N1([C@H](C(=O)O)C[C@H](NC(=O)OC(C)(C)C)C1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CN([C@@H](C1)C(=O)O)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t7-,8-/m0/s1
• InChIKey: AZGABNOEFBPTEM-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{[(tert-butoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-[(tert-butoxycarbonyl)amino]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (4S)-4-[(tert-butoxycarbonyl)amino]-1-methyl-L-proline

登记号

• MDL号: MFCD18447650

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1979046
• LogD (pH = 7.4): -2.218576
• Log P: -2.197822
• 摩尔折射率: 61.2074 cm^3
• 极化性: 24.284832 Å^3
• 极化表面积: 78.87 Å^2