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

• ChemBase编号: 813171
• 分子式: C27H32N2O6
• 平均质量: 480.55278
• 单一同位素质量: 480.22603675
• SMILES: C1CCN(CC1C(NC(=O)OCC1c2ccccc2c2ccccc12)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC(C1CCCN(C1)C(=O)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H32N2O6/c1-27(2,3)35-26(33)29-14-8-9-17(15-29)23(24(30)31)28-25(32)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: XENRQNWROSXSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetic acid
• IUPAC传统名: [1-(tert-butoxycarbonyl)piperidin-3-yl]({[(9H-fluoren-9-ylmethoxy)carbonyl]amino})acetic acid
• 别名: 3-[CARBOXY-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

理论计算性质

• Acid pKa: 3.8542254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4677746
• LogD (pH = 7.4): 0.8809796
• Log P: 4.117618
• 摩尔折射率: 129.6992 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: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%