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

• ChemBase ID: 102332
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: NC(=N)NCCCC(NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: NC(=N)NCCCC(C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)
• InChIKey: SJSSFUMSAFMFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-5-carbamimidamidopentanoic acid
• Synonyms: N-α-CBZ-L-ARGININE

Database IDs

• CAS Number: 1234-35-1
• EC Number: 214-973-6
• PubChem SID: 162089586
• PubChem CID: 417257

CALCULATED PROPERTIES

• Acid pKa: 3.545647
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.9752472
• LogD (pH = 7.4): -0.9713254
• Log P: -0.9713116
• Molar Refractivity: 89.6031 cm^3
• Polarizability: 30.55152 Å^3
• Polar Surface Area: 137.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101185

Crystalline