2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanoic acid; acetic acid

• ChemBase ID: 133402
• Molecular Formular: C17H27N5O5
• Molecular Mass: 381.42678
• Monoisotopic Mass: 381.20121899
• SMILES: CC(=O)O.c1ccc(cc1)CC(C(=O)O)NC(=O)C(CCCNC(=N)N)N
• Canonical SMILES: NC(=N)NCCCC(C(=O)NC(C(=O)O)Cc1ccccc1)N.CC(=O)O
• InChI: InChI=1S/C15H23N5O3.C2H4O2/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10;1-2(3)4/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19);1H3,(H,3,4)
• InChIKey: JYCGKDWKVVHIHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanoic acid; acetic acid
• IUPAC Traditional name: 2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanoic acid; acetic acid
• Synonyms: Arg-Phe acetate salt

Database IDs

• CAS Number: 102029-92-5
• MDL Number: MFCD00037260
• PubChem SID: 162227679; 24890922
• PubChem CID: 16218915

CALCULATED PROPERTIES

• Acid pKa: 3.710021
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.4615893
• LogD (pH = 7.4): -2.7653625
• Log P: -2.0230289
• Molar Refractivity: 95.8395 cm^3
• Polarizability: 33.18547 Å^3
• Polar Surface Area: 154.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C