(2S)-4-methanesulfonyl-2-[(2,3,6-trimethylquinolin-4-yl)formamido]butanoic acid

• ChemBase编号: 669949
• 分子式: C18H22N2O5S
• 平均质量: 378.44268
• 单一同位素质量: 378.12494281
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)CCS(=O)(=O)C
• InChI: InChI=1S/C18H22N2O5S/c1-10-5-6-14-13(9-10)16(11(2)12(3)19-14)17(21)20-15(18(22)23)7-8-26(4,24)25/h5-6,9,15H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t15-/m0/s1
• InChIKey: BODDJJQQOHJQBC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methanesulfonyl-2-[(2,3,6-trimethylquinolin-4-yl)formamido]butanoic acid
• IUPAC传统名: (2S)-4-methanesulfonyl-2-[(2,3,6-trimethylquinolin-4-yl)formamido]butanoic acid
• 别名: (2S)-4-(methylsulfonyl)-2-{[(2,3,6-trimethyl-4-quinolinyl)carbonyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.4183407
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1230677
• LogD (pH = 7.4): -2.552932
• Log P: -0.045279194
• 摩尔折射率: 97.8046 cm^3
• 极化性: 38.991707 Å^3
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.27
• 极化表面积: 113.43 Å^2
• 可自由旋转的化学键: 6