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

• ChemBase编号: 214922
• 分子式: C29H36N4O6
• 平均质量: 536.61934
• 单一同位素质量: 536.26348489
• 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(CC)C)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C29H36N4O6/c1-5-17(3)23(26(35)32-24(28(37)38)18(4)6-2)31-25(34)22(16-19-12-8-7-9-13-19)33-27(36)20-14-10-11-15-21(20)30-29(33)39/h7-15,17-18,22-24H,5-6,16H2,1-4H3,(H,30,39)(H,31,34)(H,32,35)(H,37,38)/t17?,18?,22-,23+,24+/m1/s1
• InChIKey: ZADGHZJEVVLUPY-BGVCLTBMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270832
• PubChem CID: 16405584

理论计算性质

• Acid pKa: 4.0291653
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.4332852
• LogD (pH = 7.4): 1.7726356
• Log P: 4.9147873
• 摩尔折射率: 145.6583 cm^3
• 极化性: 55.664543 Å^3
• 极化表面积: 144.91 Å^2
• 可自由旋转的化学键: 12
• 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