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

• ChemBase编号: 213314
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)C(O)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)O
• InChI: InChI=1S/C22H23N3O6/c1-13(26)18(21(29)30)23-19(27)17(12-14-8-4-3-5-9-14)25-20(28)15-10-6-7-11-16(15)24(2)22(25)31/h3-11,13,17-18,26H,12H2,1-2H3,(H,23,27)(H,29,30)/t13?,17-,18-/m0/s1
• InChIKey: XZQUEDHAINZOCF-RHGDZWTLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269224
• PubChem CID: 16404987

理论计算性质

• Acid pKa: 3.425287
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6924644
• LogD (pH = 7.4): -2.0254774
• Log P: 1.3709097
• 摩尔折射率: 110.2461 cm^3
• 极化性: 42.224693 Å^3
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 7
• 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