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

• ChemBase编号: 215877
• 分子式: C20H27N5O6
• 平均质量: 433.45828
• 单一同位素质量: 433.19613361
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H27N5O6/c1-3-11(2)17(18(28)23-13(19(29)30)8-9-15(21)26)24-20(31)25-10-16(27)22-12-6-4-5-7-14(12)25/h4-7,11,13,17H,3,8-10H2,1-2H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,31)(H,29,30)/t11?,13-,17-/m0/s1
• InChIKey: RLBFZVSKROAFPO-ORDNVLEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271787
• PubChem CID: 16406401

理论计算性质

• Acid pKa: 3.661249
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.2498555
• LogD (pH = 7.4): -3.7342896
• Log P: -0.4136087
• 摩尔折射率: 109.9993 cm^3
• 极化性: 42.00652 Å^3
• 极化表面积: 170.93 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

• 分类: Derivatives & analogs of Natural Compounds