3-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-N-(2,6-dimethylphenyl)benzamide

• ChemBase编号: 714621
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N(C(=O)c1cc(NC(=O)[C@@H](N)CCSC)ccc1)c1c(cccc1C)C
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cccc(c1)C(=O)Nc1c(C)cccc1C)N
• InChI: InChI=1S/C20H25N3O2S/c1-13-6-4-7-14(2)18(13)23-19(24)15-8-5-9-16(12-15)22-20(25)17(21)10-11-26-3/h4-9,12,17H,10-11,21H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
• InChIKey: LZMGBANPSYVUNG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-N-(2,6-dimethylphenyl)benzamide
• IUPAC传统名: 3-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-N-(2,6-dimethylphenyl)benzamide
• 别名: 3-{[(2S)-2-amino-4-(methylthio)butanoyl]amino}-N-(2,6-dimethylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.991958
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0540045
• LogD (pH = 7.4): 2.717039
• Log P: 3.6257465
• 摩尔折射率: 111.4792 cm^3
• 极化性: 41.456814 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7