5-carbamimidamido-2-(phenylformamido)pentanoic acid

• ChemBase ID: 85765
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: N(C(=O)c1ccccc1)C(C(=O)O)CCCNC(=N)N
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)
• InChIKey: RSYYQCDERUOEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carbamimidamido-2-(phenylformamido)pentanoic acid
• IUPAC Traditional name: 5-carbamimidamido-2-(phenylformamido)pentanoic acid
• Synonyms: Nα-Benzoyl-DL-arginine; 5-{[amino(imino)methyl]amino}-2-(benzoylamino)pentanoic acid

Database IDs

• CAS Number: 6453-58-3
• MDL Number: MFCD00063011
• PubChem SID: 162072881
• PubChem CID: 273355

CALCULATED PROPERTIES

• Acid pKa: 3.4982235
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.4644277
• LogD (pH = 7.4): -1.460911
• Log P: -1.4609042
• Molar Refractivity: 84.0374 cm^3
• Polarizability: 27.784143 Å^3
• Polar Surface Area: 128.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H18N4O3
• Classification: Derivatives & analogs of Natural Compounds