(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]-3-hydroxypropanoic acid

• ChemBase编号: 215660
• 分子式: C17H21N3O6
• 平均质量: 363.36514
• 单一同位素质量: 363.14303541
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C17H21N3O6/c1-9(2)7-13(14(22)18-12(8-21)16(24)25)20-15(23)10-5-3-4-6-11(10)19-17(20)26/h3-6,9,12-13,21H,7-8H2,1-2H3,(H,18,22)(H,19,26)(H,24,25)/t12-,13-/m0/s1
• InChIKey: UFMQCVMIWHRLSA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]-3-hydroxypropanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamido]-3-hydroxypropanoic acid

登记号

• PubChem SID: 164271570
• PubChem CID: 7068676

理论计算性质

• Acid pKa: 3.3637722
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.784123
• LogD (pH = 7.4): -2.073786
• Log P: 1.3380524
• 摩尔折射率: 91.766 cm^3
• 极化性: 34.55607 Å^3
• 极化表面积: 136.04 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