(2S)-2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]-5-carbamimidamidopentanoic acid hydrochloride

• ChemBase编号: 203807
• 分子式: C18H27ClN6O6
• 平均质量: 458.89658
• 单一同位素质量: 458.16806029
• SMILES: C(=O)(NCC(=O)NCC(=O)N[C@H](C(=O)O)CCCNC(=N)N)OCc1ccccc1.Cl
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C18H26N6O6.ClH/c19-17(20)21-8-4-7-13(16(27)28)24-15(26)10-22-14(25)9-23-18(29)30-11-12-5-2-1-3-6-12;/h1-3,5-6,13H,4,7-11H2,(H,22,25)(H,23,29)(H,24,26)(H,27,28)(H4,19,20,21);1H/t13-;/m0./s1
• InChIKey: CBFOWKONQXLRCU-ZOWNYOTGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259717
• PubChem CID: 52993950

理论计算性质

• Acid pKa: 3.5106177
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -3.185507
• LogD (pH = 7.4): -3.1818912
• Log P: -3.1818902
• 摩尔折射率: 115.2101 cm^3
• 极化性: 40.446846 Å^3
• 极化表面积: 195.73 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds