(2R)-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase编号: 809957
• 分子式: C27H21F6NO4
• 平均质量: 537.4503592
• 单一同位素质量: 537.13747748
• SMILES: C(=O)([C@H](Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C27H21F6NO4/c28-26(29,30)17-10-15(11-18(12-17)27(31,32)33)9-16(24(35)36)13-34-25(37)38-14-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,10-12,16,23H,9,13-14H2,(H,34,37)(H,35,36)/t16-/m1/s1
• InChIKey: UIHCVPOIIMHMCP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (2R)-2-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (R)-3-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

理论计算性质

• Acid pKa: 3.8460057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9328456
• LogD (pH = 7.4): 3.3499715
• Log P: 6.5906215
• 摩尔折射率: 126.0005 cm^3
• 极化性: 47.617954 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%