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

• ChemBase编号: 812571
• 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](c1c(cccc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@H](c1ccccc1C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)21-12-6-5-11-19(21)22(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/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1
• InChIKey: WUSGYGWDKAFPBR-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC传统名: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
• 别名: FMOC-(R)-3-AMINO-3-(2-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

登记号

• CAS号: 517905-86-1

理论计算性质

• Acid pKa: 4.3440304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1922045
• LogD (pH = 7.4): 2.445149
• Log P: 5.375654
• 摩尔折射率: 115.0391 cm^3
• 极化性: 44.562134 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%