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

• ChemBase编号: 209667
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)CC(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)CC(C)C)C
• InChI: InChI=1S/C20H27N3O5/c1-5-12(4)16(19(26)27)22-17(24)15(10-11(2)3)23-18(25)13-8-6-7-9-14(13)21-20(23)28/h6-9,11-12,15-16H,5,10H2,1-4H3,(H,21,28)(H,22,24)(H,26,27)/t12?,15-,16-/m0/s1
• InChIKey: RYZZQQXIFXWMLZ-KZMQIFKDSA-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-methylpentanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164265577
• PubChem CID: 16402892

理论计算性质

• Acid pKa: 3.6446705
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8647792
• LogD (pH = 7.4): 0.39005768
• Log P: 3.7170262
• 摩尔折射率: 103.8189 cm^3
• 极化性: 39.36408 Å^3
• 极化表面积: 115.81 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