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

• ChemBase编号: 212431
• 分子式: C27H32N4O7
• 平均质量: 524.56558
• 单一同位素质量: 524.22709938
• 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)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([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)C
• InChI: InChI=1S/C27H32N4O7/c1-4-15(2)21(24(34)30-22(16(3)32)26(36)37)29-23(33)20(14-17-10-6-5-7-11-17)31-25(35)18-12-8-9-13-19(18)28-27(31)38/h5-13,15-16,20-22,32H,4,14H2,1-3H3,(H,28,38)(H,29,33)(H,30,34)(H,36,37)/t15?,16?,20-,21-,22-/m0/s1
• InChIKey: LJOHHJWJXYKKQZ-YLCVBTHUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268341
• PubChem CID: 16404453

理论计算性质

• Acid pKa: 3.8020763
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.2521976
• LogD (pH = 7.4): -0.3090922
• Log P: 2.9523885
• 摩尔折射率: 138.0242 cm^3
• 极化性: 52.653904 Å^3
• 极化表面积: 165.14 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

• 分类: Derivatives & analogs of Natural Compounds