(2S)-2-amino-5-(1-hydroxycarbamimidamido)pentanoic acid

• ChemBase ID: 2844
• Molecular Formular: C6H14N4O3
• Molecular Mass: 190.20036
• Monoisotopic Mass: 190.10659033
• SMILES: N[C@@H](CCCNC(=N)NO)C(=O)O
• Canonical SMILES: ONC(=N)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
• InChIKey: FQWRAVYMZULPNK-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(1-hydroxycarbamimidamido)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-(1-hydroxycarbamimidamido)pentanoic acid
• Synonyms: N-Omega-Hydroxy-L-Arginine

Database IDs

• PubChem SID: 160966291; 46506099
• PubChem CID: 123895

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1966505
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -6.004631
• LogD (pH = 7.4): -4.778636
• Log P: -3.2532802
• Molar Refractivity: 66.1805 cm^3
• Polarizability: 17.59352 Å^3
• Polar Surface Area: 131.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -3.57
• LOG S: -2.1
• Solubility (Water): 1.49e+00 g/l

DETAILS

DrugBank - DB03144

Drug information: experimental