(2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase编号: 213417
• 分子式: C25H28N4O6S
• 平均质量: 512.57802
• 单一同位素质量: 512.17295564
• 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)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](C(=O)O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O6S/c1-15(24(33)34)26-21(30)19(12-13-36-2)27-22(31)20(14-16-8-4-3-5-9-16)29-23(32)17-10-6-7-11-18(17)28-25(29)35/h3-11,15,19-20H,12-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,35)(H,33,34)/t15-,19+,20+/m1/s1
• InChIKey: BOWCLTOSMALEFJ-XPGWFJOJSA-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]-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC传统名: (2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]propanoic acid

登记号

• PubChem SID: 164269327
• PubChem CID: 16405037

理论计算性质

• Acid pKa: 3.7947962
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1948656
• LogD (pH = 7.4): -0.36272687
• Log P: 2.902088
• 摩尔折射率: 135.5538 cm^3
• 极化性: 51.39724 Å^3
• 极化表面积: 144.91 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