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

• ChemBase编号: 213067
• 分子式: C25H27N5O8
• 平均质量: 525.51058
• 单一同位素质量: 525.18596285
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O8/c1-13(31)20(24(36)37)29-21(33)17(12-19(26)32)27-22(34)18(11-14-7-3-2-4-8-14)30-23(35)15-9-5-6-10-16(15)28-25(30)38/h2-10,13,17-18,20,31H,11-12H2,1H3,(H2,26,32)(H,27,34)(H,28,38)(H,29,33)(H,36,37)/t13?,17-,18-,20-/m0/s1
• InChIKey: HHOVWAMNSHGGGN-NEWQGEITSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268977
• PubChem CID: 16404832

理论计算性质

• Acid pKa: 3.5348108
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -1.7866143
• LogD (pH = 7.4): -3.1931837
• Log P: 0.1715701
• 摩尔折射率: 132.2852 cm^3
• 极化性: 50.287556 Å^3
• 极化表面积: 208.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds