(2S)-2-[(3,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 670521
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C16H20N2O3S/c1-9-4-5-12-11(8-9)10(2)14(17-12)15(19)18-13(16(20)21)6-7-22-3/h4-5,8,13,17H,6-7H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
• InChIKey: ORNMZOGXILKMHF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(3,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[(3,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• 别名: N-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-L-methionine

理论计算性质

JChem

• Acid pKa: 3.9751341
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2579724
• LogD (pH = 7.4): -0.38181582
• Log P: 2.791344
• 摩尔折射率: 88.7467 cm^3
• 极化性: 34.674484 Å^3
• 极化表面积: 82.19 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: 3
• 质子供体: 3
• Log P: 3.58
• LOG S: -4.59
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6