methyl (2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-5-yl)propanamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 184859
• 分子式: C20H26N4O5S
• 平均质量: 434.50924
• 单一同位素质量: 434.16239095
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)[C@H](NC(=O)OCc1ccccc1)Cc1[nH]cnc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)[C@@H](Cc1[nH]cnc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H26N4O5S/c1-28-19(26)16(8-9-30-2)23-18(25)17(10-15-11-21-13-22-15)24-20(27)29-12-14-6-4-3-5-7-14/h3-7,11,13,16-17H,8-10,12H2,1-2H3,(H,21,22)(H,23,25)(H,24,27)/t16-,17+/m0/s1
• InChIKey: PLROOIZZXLNFSK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-imidazol-5-yl)propanamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(3H-imidazol-4-yl)propanamido]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164240769
• PubChem CID: 16396105

理论计算性质

• Acid pKa: 11.9585285
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.54669464
• LogD (pH = 7.4): 1.0112883
• Log P: 1.073859
• 摩尔折射率: 112.8942 cm^3
• 极化性: 43.99127 Å^3
• 极化表面积: 122.41 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: *D-isomer
• 分类: Derivatives & analogs of Natural Compounds