5-carbamimidamido-2-[(2,4-dinitrophenyl)amino]pentanoic acid

• ChemBase ID: 155290
• Molecular Formular: C12H16N6O6
• Molecular Mass: 340.29204
• Monoisotopic Mass: 340.11313226
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: NC(=N)NCCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C12H16N6O6/c13-12(14)15-5-1-2-9(11(19)20)16-8-4-3-7(17(21)22)6-10(8)18(23)24/h3-4,6,9,16H,1-2,5H2,(H,19,20)(H4,13,14,15)
• InChIKey: GZJXZYUXRVBOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-[(2,4-dinitrophenyl)amino]pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-[(2,4-dinitrophenyl)amino]pentanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-L-arginine; DNP-L-arginine

Database IDs

• CAS Number: 1602-42-2
• EC Number: 216-497-4
• MDL Number: MFCD00038105
• PubChem SID: 162249428; 24894188
• PubChem CID: 102651

CALCULATED PROPERTIES

• Acid pKa: 2.6140168
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -0.53289586
• LogD (pH = 7.4): -0.53249955
• Log P: -0.532468
• Molar Refractivity: 94.9055 cm^3
• Polarizability: 30.075521 Å^3
• Polar Surface Area: 202.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C12H16N6O6