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

• ChemBase编号: 215464
• 分子式: C17H22N4O6
• 平均质量: 378.37978
• 单一同位素质量: 378.15393444
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H22N4O6/c1-9(2)14(15(24)19-11(8-22)16(25)26)20-17(27)21-7-13(23)18-10-5-3-4-6-12(10)21/h3-6,9,11,14,22H,7-8H2,1-2H3,(H,18,23)(H,19,24)(H,20,27)(H,25,26)/t11-,14-/m0/s1
• InChIKey: ZLYPVDJDOVJXGY-FZMZJTMJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271374
• PubChem CID: 7097286

理论计算性质

• Acid pKa: 3.500753
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.735945
• LogD (pH = 7.4): -4.1201625
• Log P: -0.74499404
• 摩尔折射率: 94.3294 cm^3
• 极化性: 35.911903 Å^3
• 极化表面积: 148.07 Å^2
• 可自由旋转的化学键: 6
• 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