2-amino-5-{[(benzyloxy)carbonyl]({[(benzyloxy)carbonyl]amino}methanimidoyl)amino}pentanoic acid

• ChemBase ID: 133150
• Molecular Formular: C22H26N4O6
• Molecular Mass: 442.46504
• Monoisotopic Mass: 442.18523457
• SMILES: c1ccc(cc1)COC(=O)NC(=N)N(CCCC(C(=O)O)N)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC(=N)N(C(=O)OCc1ccccc1)CCCC(C(=O)O)N)OCc1ccccc1
• InChI: InChI=1S/C22H26N4O6/c23-18(19(27)28)12-7-13-26(22(30)32-15-17-10-5-2-6-11-17)20(24)25-21(29)31-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15,23H2,(H,27,28)(H2,24,25,29)
• InChIKey: YPUMRXRWHYQIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-{[(benzyloxy)carbonyl]({[(benzyloxy)carbonyl]amino}methanimidoyl)amino}pentanoic acid
• IUPAC Traditional name: 2-amino-5-{[(benzyloxy)carbonyl]({[(benzyloxy)carbonyl]amino}methanimidoyl)amino}pentanoic acid
• Synonyms: NG,NG,-Di-Cbz-L-arginine

Database IDs

• CAS Number: 4125-79-5
• MDL Number: MFCD00083284
• PubChem SID: 24892878; 162227427
• PubChem CID: 16219151

CALCULATED PROPERTIES

• Acid pKa: 1.6951754
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.7447077
• LogD (pH = 7.4): 0.7378355
• Log P: 0.7447481
• Molar Refractivity: 125.4052 cm^3
• Polarizability: 44.957264 Å^3
• Polar Surface Area: 155.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C