(2S)-4-methanesulfonyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid

• ChemBase编号: 739122
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C17H22N2O5S/c1-9-7-10(2)14-12(8-9)11(3)15(19-14)16(20)18-13(17(21)22)5-6-25(4,23)24/h7-8,13,19H,5-6H2,1-4H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: DAYQJAMLLRONHP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methanesulfonyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• IUPAC传统名: (2S)-4-methanesulfonyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• 别名: (2S)-4-(methylsulfonyl)-2-{[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.62292
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8370673
• LogD (pH = 7.4): -2.2987244
• Log P: 1.0361813
• 摩尔折射率: 95.297 cm^3
• 极化性: 37.590576 Å^3
• 极化表面积: 116.33 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: 5
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 6