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

• ChemBase编号: 215842
• 分子式: C18H22N4O7
• 平均质量: 406.38988
• 单一同位素质量: 406.14884906
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H22N4O7/c1-9(2)15(16(26)20-11(17(27)28)7-14(24)25)21-18(29)22-8-13(23)19-10-5-3-4-6-12(10)22/h3-6,9,11,15H,7-8H2,1-2H3,(H,19,23)(H,20,26)(H,21,29)(H,24,25)(H,27,28)/t11-,15-/m0/s1
• InChIKey: WVSNDOHXTYNAFU-NHYWBVRUSA-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]butanedioic acid
• IUPAC传统名: (2S)-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)butanamido]butanedioic acid

登记号

• PubChem SID: 164271752
• PubChem CID: 16406379

理论计算性质

• Acid pKa: 3.4234655
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.831599
• LogD (pH = 7.4): -5.853954
• Log P: -0.33989596
• 摩尔折射率: 98.8211 cm^3
• 极化性: 37.71343 Å^3
• 极化表面积: 165.14 Å^2
• 可自由旋转的化学键: 7
• 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