methyl (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-5-(1-nitrocarbamimidamido)pentanoate

• ChemBase编号: 185640
• 分子式: C20H30N6O7
• 平均质量: 466.4882
• 单一同位素质量: 466.21759733
• SMILES: [N+](=O)(NC(=N)NCCC[C@H](NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)CCCNC(=N)N[N+](=O)[O-]
• InChI: InChI=1S/C20H30N6O7/c1-13(2)16(24-20(29)33-12-14-8-5-4-6-9-14)17(27)23-15(18(28)32-3)10-7-11-22-19(21)25-26(30)31/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,23,27)(H,24,29)(H3,21,22,25)/t15-,16?/m0/s1
• InChIKey: KZEZYORMOMYIGZ-VYRBHSGPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-5-(1-nitrocarbamimidamido)pentanoate
• IUPAC传统名: methyl (2S)-2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)-5-(1-nitrocarbamimidamido)pentanoate

登记号

• PubChem SID: 164241550
• PubChem CID: 16396356

理论计算性质

• Acid pKa: 10.019459
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.106366
• LogD (pH = 7.4): 1.5738854
• Log P: 1.5857975
• 摩尔折射率: 127.6515 cm^3
• 极化性: 44.996273 Å^3
• 极化表面积: 187.46 Å^2
• 可自由旋转的化学键: 14
• 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