(2S)-2-[(2S)-4-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]butanedioic acid

• ChemBase编号: 215820
• 分子式: C19H24N4O7
• 平均质量: 420.41646
• 单一同位素质量: 420.16449913
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O7/c1-10(2)7-12(17(27)21-13(18(28)29)8-16(25)26)22-19(30)23-9-15(24)20-11-5-3-4-6-14(11)23/h3-6,10,12-13H,7-9H2,1-2H3,(H,20,24)(H,21,27)(H,22,30)(H,25,26)(H,28,29)/t12-,13-/m0/s1
• InChIKey: ROOIHMQFVDXKHU-STQMWFEESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271730
• PubChem CID: 16406363

理论计算性质

• Acid pKa: 3.4890654
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.3582945
• LogD (pH = 7.4): -5.4003296
• Log P: 0.026718974
• 摩尔折射率: 103.4991 cm^3
• 极化性: 39.532055 Å^3
• 极化表面积: 165.14 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