(2S)-5-carbamimidamido-2-(phenylformamido)pentanamide hydrate hydrochloride

• ChemBase ID: 109059
• Molecular Formular: C13H22ClN5O3
• Molecular Mass: 331.79848
• Monoisotopic Mass: 331.14111727
• SMILES: O.Cl.NC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N.O.Cl
• InChI: InChI=1S/C13H19N5O2.ClH.H2O/c14-11(19)10(7-4-8-17-13(15)16)18-12(20)9-5-2-1-3-6-9;;/h1-3,5-6,10H,4,7-8H2,(H2,14,19)(H,18,20)(H4,15,16,17);1H;1H2/t10-;;/m0../s1
• InChIKey: LQNWMEVQAWUIHX-XRIOVQLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-(phenylformamido)pentanamide hydrate hydrochloride
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-(phenylformamido)pentanamide hydrate hydrochloride
• Synonyms: BENZOYL-L-ARGININE AMIDE HCl HYDRATE

Database IDs

• CAS Number: 965-03-7
• PubChem SID: 162095683
• PubChem CID: 2724353

CALCULATED PROPERTIES

• Acid pKa: 14.981926
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.0383017
• LogD (pH = 7.4): -3.0359206
• Log P: -0.622873
• Molar Refractivity: 85.8596 cm^3
• Polarizability: 28.453653 Å^3
• Polar Surface Area: 134.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209668

MP Biomedicals Rare Chemical collection