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

• ChemBase编号: 212954
• 分子式: C27H32N4O6
• 平均质量: 508.56618
• 单一同位素质量: 508.23218476
• 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(C)C)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O6/c1-15(2)21(24(33)30-22(16(3)4)26(35)36)29-23(32)20(14-17-10-6-5-7-11-17)31-25(34)18-12-8-9-13-19(18)28-27(31)37/h5-13,15-16,20-22H,14H2,1-4H3,(H,28,37)(H,29,32)(H,30,33)(H,35,36)/t20-,21-,22+/m0/s1
• InChIKey: STMKRBLWVDQMGF-FDFHNCONSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268864
• PubChem CID: 16404770

理论计算性质

• Acid pKa: 3.9360507
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.4546824
• LogD (pH = 7.4): 0.83100736
• Log P: 4.02565
• 摩尔折射率: 136.4563 cm^3
• 极化性: 51.996674 Å^3
• 极化表面积: 144.91 Å^2
• 可自由旋转的化学键: 10
• 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