(3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid

• ChemBase编号: 812545
• 分子式: C25H20F3NO4
• 平均质量: 455.4258096
• 单一同位素质量: 455.13444279
• SMILES: C(=O)(C[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)22(13-23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
• InChIKey: CUOIPSCYWJDJNE-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
• IUPAC传统名: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
• 别名: FMOC-(S)-3-AMINO-3-(4-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

登记号

• CAS号: 507472-21-1

理论计算性质

• Acid pKa: 4.34402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.192195
• LogD (pH = 7.4): 2.4451413
• Log P: 5.375654
• 摩尔折射率: 115.0391 cm^3
• 极化性: 44.562122 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%