(2S)-4-methyl-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid

• ChemBase编号: 213130
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C24H27N3O5/c1-15(2)13-18(23(30)31)25-21(28)20(14-16-9-5-4-6-10-16)27-22(29)17-11-7-8-12-19(17)26(3)24(27)32/h4-12,15,18,20H,13-14H2,1-3H3,(H,25,28)(H,30,31)/t18-,20-/m0/s1
• InChIKey: OTKIBBDKIOYGGC-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]pentanoic acid

登记号

• PubChem SID: 164269040
• PubChem CID: 16404873

理论计算性质

• Acid pKa: 3.626574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3856391
• LogD (pH = 7.4): -0.07822582
• Log P: 3.255355
• 摩尔折射率: 117.9572 cm^3
• 极化性: 45.23428 Å^3
• 极化表面积: 107.02 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