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

• ChemBase编号: 216006
• 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)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O7/c1-3-10(2)16(17(27)21-12(18(28)29)8-15(25)26)22-19(30)23-9-14(24)20-11-6-4-5-7-13(11)23/h4-7,10,12,16H,3,8-9H2,1-2H3,(H,20,24)(H,21,27)(H,22,30)(H,25,26)(H,28,29)/t10?,12-,16-/m0/s1
• InChIKey: LOLZNFODNBWLRJ-BQMISZNTSA-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]pentanamido]butanedioic acid
• IUPAC传统名: (2S)-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]butanedioic acid

登记号

• PubChem SID: 164271916
• PubChem CID: 16406489

理论计算性质

• Acid pKa: 3.4890647
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.2803414
• LogD (pH = 7.4): -5.3223763
• Log P: 0.1046727
• 摩尔折射率: 103.4221 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