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

• ChemBase编号: 213386
• 分子式: C21H20N4O6
• 平均质量: 424.4067
• 单一同位素质量: 424.13828438
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H20N4O6/c22-17(26)11-15(20(29)30)23-18(27)16(10-12-6-2-1-3-7-12)25-19(28)13-8-4-5-9-14(13)24-21(25)31/h1-9,15-16H,10-11H2,(H2,22,26)(H,23,27)(H,24,31)(H,29,30)/t15-,16-/m0/s1
• InChIKey: ZZAPZXRMBSSRCE-HOTGVXAUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269296
• PubChem CID: 16405017

理论计算性质

• Acid pKa: 3.3639355
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.78359634
• LogD (pH = 7.4): -2.0733736
• Log P: 1.3384241
• 摩尔折射率: 109.0253 cm^3
• 极化性: 41.015743 Å^3
• 极化表面积: 158.9 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