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

• ChemBase编号: 213394
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@@H](C(=O)O)C)Cc1ccccc1
• Canonical SMILES: C[C@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O5/c1-13(20(27)28)22-18(25)17(12-14-8-4-3-5-9-14)24-19(26)15-10-6-7-11-16(15)23(2)21(24)29/h3-11,13,17H,12H2,1-2H3,(H,22,25)(H,27,28)/t13-,17+/m1/s1
• InChIKey: ODPBMWDKXMGNBP-DYVFJYSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269304
• PubChem CID: 7096105

理论计算性质

• Log P: 2.0012445
• 摩尔折射率: 104.2836 cm^3
• 极化性: 39.733746 Å^3
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.4740248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.015387983
• LogD (pH = 7.4): -1.3817368

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds