2-{[(tert-butoxy)carbonyl]amino}-3-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl)propanoic acid

• ChemBase编号: 812243
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: N1(C(CCC1)CC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H32N2O6/c1-27(2,3)35-25(32)28-23(24(30)31)15-17-9-8-14-29(17)26(33)34-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h4-7,10-13,17,22-23H,8-9,14-16H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: VJLMKRMQAHWPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-3-(1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidin-2-yl)propanoic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-3-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-2-yl}propanoic acid
• 别名: 2-(2-TERT-BUTOXYCARBONYLAMINO-2-CARBOXY-ETHYL)-PYRROLIDINE-1-CARBOXYLIC ACID 9H-FLUOREN-9-YLMETHYL ESTER

理论计算性质

• Acid pKa: 3.7586617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3906937
• LogD (pH = 7.4): 0.851943
• Log P: 4.132823
• 摩尔折射率: 129.6246 cm^3
• 极化性: 51.74785 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%