(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-2-yl)propanoic acid

• ChemBase编号: 812530
• 分子式: C23H20N2O4
• 平均质量: 388.4159
• 单一同位素质量: 388.14230713
• SMILES: C(=O)(C[C@@H](c1ncccc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccn1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)13-21(20-11-5-6-12-24-20)25-23(28)29-14-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-12,19,21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: LCSLKNWMYOONQH-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-2-yl)propanoic acid
• IUPAC传统名: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• 别名: (S)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-PYRIDIN-2-YL-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.6699898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9464793
• LogD (pH = 7.4): 0.32920548
• Log P: 2.8881028
• 摩尔折射率: 106.4614 cm^3
• 极化性: 42.688652 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%