(2S)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 215803
• 分子式: C19H26N4O5S
• 平均质量: 422.49854
• 单一同位素质量: 422.16239095
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H26N4O5S/c1-11(2)16(17(25)21-13(18(26)27)8-9-29-3)22-19(28)23-10-15(24)20-12-6-4-5-7-14(12)23/h4-7,11,13,16H,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)/t13-,16-/m0/s1
• InChIKey: RFXLXLCHMHWVPK-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)butanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164271713
• PubChem CID: 7097370

理论计算性质

• Acid pKa: 3.7242966
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.82198834
• LogD (pH = 7.4): -2.342182
• Log P: 0.95334435
• 摩尔折射率: 109.8744 cm^3
• 极化性: 41.95249 Å^3
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 8
• 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