(2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-methyl-N-[(4-methylphenyl)methyl]butanamide

• ChemBase编号: 209956
• 分子式: C24H38N4O3S
• 平均质量: 462.64852
• 单一同位素质量: 462.2664621
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)NCc1ccc(cc1)C)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C(C)C)N
• InChI: InChI=1S/C24H38N4O3S/c1-16(2)21(23(30)26-15-18-7-5-17(3)6-8-18)27-22(29)19-9-12-28(13-10-19)24(31)20(25)11-14-32-4/h5-8,16,19-21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29)/t20-,21-/m0/s1
• InChIKey: BGSHPHORJNSEKF-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-methyl-N-[(4-methylphenyl)methyl]butanamide
• IUPAC传统名: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-methyl-N-[(4-methylphenyl)methyl]butanamide

登记号

• PubChem SID: 164265866
• PubChem CID: 16403043

理论计算性质

• Acid pKa: 12.879777
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8740379
• LogD (pH = 7.4): 0.7467682
• Log P: 1.7918414
• 摩尔折射率: 130.2492 cm^3
• 极化性: 50.88311 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds