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

• ChemBase ID: 103027
• Molecular Formular: C17H27N5O5
• Molecular Mass: 381.42678
• Monoisotopic Mass: 381.20121899
• SMILES: CC(=O)O.N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](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)/t11-,12-;/m0./s1
• InChIKey: JYCGKDWKVVHIHV-FXMYHANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanoic acid; acetic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-phenylpropanoic acid; acetic acid
• Synonyms: ARG-PHE Acetate Salt; L-ARGINYL-L-PHENYLALANINE ACETATE SALT

Database IDs

• CAS Number: 79220-29-4
• PubChem SID: 162091290
• PubChem CID: 67791145

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

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150393

Acetate Salt