2-(2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido)-5-carbamimidamidopentanoic acid

• ChemBase编号: 181790
• 分子式: C17H33N5O5
• 平均质量: 387.47442
• 单一同位素质量: 387.24816918
• SMILES: C(=O)(NC(C(=O)O)CCCNC(=N)N)C(NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H33N5O5/c1-10(2)9-12(22-16(26)27-17(3,4)5)13(23)21-11(14(24)25)7-6-8-20-15(18)19/h10-12H,6-9H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)(H4,18,19,20)
• InChIKey: MHYOQRMPMJSUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido)-5-carbamimidamidopentanoic acid
• IUPAC传统名: 2-{2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido}-5-carbamimidamidopentanoic acid

登记号

• PubChem SID: 164237700
• PubChem CID: 3833495

理论计算性质

• Acid pKa: 3.4164376
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -0.9271502
• LogD (pH = 7.4): -0.9242363
• Log P: -0.9242369
• 摩尔折射率: 109.7671 cm^3
• 极化性: 38.78773 Å^3
• 极化表面积: 166.63 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds