(2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-5-carbamimidamidopentanoic acid

• ChemBase编号: 186038
• 分子式: C20H31N5O5
• 平均质量: 421.49064
• 单一同位素质量: 421.23251912
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)[C@H](NC(=O)OCc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H31N5O5/c1-13(2)11-16(25-20(29)30-12-14-7-4-3-5-8-14)17(26)24-15(18(27)28)9-6-10-23-19(21)22/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)(H4,21,22,23)/t15-,16+/m0/s1
• InChIKey: KFBDTHSSJMQGMW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• IUPAC传统名: (2S)-2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-5-carbamimidamidopentanoic acid

登记号

• PubChem SID: 164241948
• PubChem CID: 7077354

理论计算性质

• Acid pKa: 3.593686
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -0.25811824
• LogD (pH = 7.4): -0.25374177
• Log P: -0.25372857
• 摩尔折射率: 120.5741 cm^3
• 极化性: 42.80882 Å^3
• 极化表面积: 166.63 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

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