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

• ChemBase编号: 811766
• 分子式: C12H22N2O4
• 平均质量: 258.31408
• 单一同位素质量: 258.15795719
• SMILES: C(=O)(C(CC1CNCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCNC1
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)6-8-4-5-13-7-8/h8-9,13H,4-7H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: DEXYTJVCZABQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-3-(pyrrolidin-3-yl)propanoic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-3-(pyrrolidin-3-yl)propanoic acid
• 别名: 2-TERT-BUTOXYCARBONYLAMINO-3-PYRROLIDIN-3-YL-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.8124008
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8178631
• LogD (pH = 7.4): -1.810713
• Log P: -1.8108094
• 摩尔折射率: 65.5961 cm^3
• 极化性: 26.11181 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%