(2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 215159
• 分子式: C24H24N4O5S
• 平均质量: 480.53616
• 单一同位素质量: 480.14674089
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N4O5S/c1-34-11-10-19(23(31)32)26-21(29)20(12-14-13-25-17-8-4-2-6-15(14)17)28-22(30)16-7-3-5-9-18(16)27-24(28)33/h2-9,13,19-20,25H,10-12H2,1H3,(H,26,29)(H,27,33)(H,31,32)/t19-,20+/m0/s1
• InChIKey: RTUGCUGIZCZLPG-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164271069
• PubChem CID: 6851343

理论计算性质

• Acid pKa: 3.5456429
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.589615
• LogD (pH = 7.4): 0.1760792
• Log P: 3.537369
• 摩尔折射率: 129.3429 cm^3
• 极化性: 49.797718 Å^3
• 极化表面积: 131.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds