(2S)-2-{[5-methyl-2-(2-methylpropanamido)phenyl]formamido}-3-phenylpropanamide

• ChemBase编号: 720938
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccccc2)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cc(C)ccc1NC(=O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-13(2)20(26)23-17-10-9-14(3)11-16(17)21(27)24-18(19(22)25)12-15-7-5-4-6-8-15/h4-11,13,18H,12H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/t18-/m0/s1
• InChIKey: ODNFNFUAFMLAIQ-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[5-methyl-2-(2-methylpropanamido)phenyl]formamido}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{[5-methyl-2-(2-methylpropanamido)phenyl]formamido}-3-phenylpropanamide
• 别名: N-[(1S)-2-amino-1-benzyl-2-oxoethyl]-2-(isobutyrylamino)-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.726673
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5883472
• LogD (pH = 7.4): 3.5883455
• Log P: 3.5883474
• 摩尔折射率: 106.1584 cm^3
• 极化性: 39.816074 Å^3
• 极化表面积: 101.29 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: 2.42
• LOG S: -3.94
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 7