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

• ChemBase ID: 203807
• Molecular Formular: C18H27ClN6O6
• Molecular Mass: 458.89658
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]-5-carbamimidamidopentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]-5-carbamimidamidopentanoic acid hydrochloride

Database IDs

• PubChem SID: 164259717
• PubChem CID: 52993950

CALCULATED PROPERTIES

• Acid pKa: 3.5106177
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -3.185507
• LogD (pH = 7.4): -3.1818912
• Log P: -3.1818902
• Molar Refractivity: 115.2101 cm^3
• Polarizability: 40.446846 Å^3
• Polar Surface Area: 195.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds