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

• ChemBase编号: 810199
• 分子式: C25H20F3NO5
• 平均质量: 471.4252096
• 单一同位素质量: 471.12935741
• SMILES: C(=O)(C[C@@H](c1cc(ccc1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: OC(=O)C[C@@H](c1cccc(c1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO5/c26-25(27,28)34-16-7-5-6-15(12-16)22(13-23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
• InChIKey: CZHPMSCBKSJDDO-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• IUPAC传统名: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• 别名: (S)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-(3-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.240386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6483765
• LogD (pH = 7.4): 2.9233408
• Log P: 5.9289174
• 摩尔折射率: 112.1357 cm^3
• 极化性: 45.299786 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%