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

• ChemBase编号: 213501
• 分子式: C22H22N4O6
• 平均质量: 438.43328
• 单一同位素质量: 438.15393444
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[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)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O6/c1-25-16-10-6-5-9-14(16)20(29)26(22(25)32)17(11-13-7-3-2-4-8-13)19(28)24-15(21(30)31)12-18(23)27/h2-10,15,17H,11-12H2,1H3,(H2,23,27)(H,24,28)(H,30,31)/t15-,17+/m1/s1
• InChIKey: GXMQMZWQBUABDV-WBVHZDCISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269411
• PubChem CID: 16405084

理论计算性质

• Acid pKa: 3.4151232
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5206159
• LogD (pH = 7.4): -2.8465543
• Log P: 0.5524901
• 摩尔折射率: 112.1412 cm^3
• 极化性: 42.8423 Å^3
• 极化表面积: 150.11 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