methyl (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate hydrochloride

• ChemBase编号: 98267
• 分子式: C7H10ClF6NO2
• 平均质量: 289.6032192
• 单一同位素质量: 289.03042557
• SMILES: N[C@H](CC(C(F)(F)F)C(F)(F)F)C(=O)OC.Cl
• Canonical SMILES: COC(=O)[C@@H](CC(C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C7H9F6NO2.ClH/c1-16-5(15)3(14)2-4(6(8,9)10)7(11,12)13;/h3-4H,2,14H2,1H3;1H/t3-;/m1./s1
• InChIKey: IFMIFJDRHDDTMH-AENDTGMFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate hydrochloride
• IUPAC传统名: methyl (2R)-2-amino-5,5,5-trifluoro-4-(trifluoromethyl)pentanoate hydrochloride
• 别名: Methyl 2-amino-4-(trifluoromethyl)-5,5,5-trifluoropentanoate hydrochloride; (L)-5,5,5,5',5',5'-Hexafluoroleucine methyl ester hydrochloride

登记号

• MDL号: MFCD08532479
• PubChem SID: 162084717
• PubChem CID: 71299637

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.5467058
• LogD (pH = 7.4): 1.0238757
• Log P: 1.3100129
• 摩尔折射率: 40.7304 cm^3
• 极化性: 15.48655 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true