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

• ChemBase编号: 215989
• 分子式: C19H26N4O6
• 平均质量: 406.43294
• 单一同位素质量: 406.18523457
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H26N4O6/c1-4-10(2)15(17(26)21-16(11(3)24)18(27)28)22-19(29)23-9-14(25)20-12-7-5-6-8-13(12)23/h5-8,10-11,15-16,24H,4,9H2,1-3H3,(H,20,25)(H,21,26)(H,22,29)(H,27,28)/t10?,11?,15-,16-/m0/s1
• InChIKey: YSAODBJTRSBRQT-VVUBSENTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271899
• PubChem CID: 16406477

理论计算性质

• Acid pKa: 3.6262374
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.7538911
• LogD (pH = 7.4): -3.2175605
• Log P: 0.11614967
• 摩尔折射率: 103.3492 cm^3
• 极化性: 39.558266 Å^3
• 极化表面积: 148.07 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

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