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

• ChemBase编号: 215970
• 分子式: C20H26N4O7
• 平均质量: 434.44304
• 单一同位素质量: 434.18014919
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H26N4O7/c1-3-11(2)17(18(28)22-13(19(29)30)8-9-16(26)27)23-20(31)24-10-15(25)21-12-6-4-5-7-14(12)24/h4-7,11,13,17H,3,8-10H2,1-2H3,(H,21,25)(H,22,28)(H,23,31)(H,26,27)(H,29,30)/t11?,13-,17+/m1/s1
• InChIKey: FOYFLALCUWRAIR-ATPFNZDESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271880
• PubChem CID: 16406463

理论计算性质

• Acid pKa: 3.4274745
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.9745162
• LogD (pH = 7.4): -6.0655355
• Log P: 0.3933339
• 摩尔折射率: 108.1771 cm^3
• 极化性: 41.35266 Å^3
• 极化表面积: 165.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds