(2S)-2-amino-5-carbamimidamidopentanamide

• ChemBase ID: 2045
• Molecular Formular: C6H15N5O
• Molecular Mass: 173.2162
• Monoisotopic Mass: 173.12766013
• SMILES: N[C@@H](CCCNC(=N)N)C(=O)N
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N)N
• InChI: InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/t4-/m0/s1
• InChIKey: ULEBESPCVWBNIF-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-carbamimidamidopentanamide
• IUPAC Traditional name: (2S)-2-amino-5-carbamimidamidopentanamide
• Synonyms: Arginineamide

Database IDs

• PubChem SID: 160965500; 46505098
• PubChem CID: 445032; 447555

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.3105
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -7.136367
• LogD (pH = 7.4): -5.4431906
• Log P: -2.2958941
• Molar Refractivity: 55.7453 cm^3
• Polarizability: 17.561668 Å^3
• Polar Surface Area: 131.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.32
• LOG S: -0.94
• Solubility (Water): 2.41e+01 g/l

DETAILS

DrugBank - DB02299

Drug information: experimental