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

• ChemBase编号: 810193
• 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](c1c(cccc1)OC(F)(F)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](c1ccccc1OC(F)(F)F)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO5/c26-25(27,28)34-22-12-6-5-11-19(22)21(13-23(30)31)29-24(32)33-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20-21H,13-14H2,(H,29,32)(H,30,31)/t21-/m0/s1
• InChIKey: UZDHWIOSCJWAAT-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

• Acid pKa: 4.2417407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.6496534
• LogD (pH = 7.4): 2.92429
• Log P: 5.9289174
• 摩尔折射率: 112.1357 cm^3
• 极化性: 45.300003 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%