(2R)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid

• ChemBase ID: 3803
• Molecular Formular: C9H18N4O4
• Molecular Mass: 246.26362
• Monoisotopic Mass: 246.13280508
• SMILES: NC(=N)NCCC[C@@H](NCCC(=O)O)C(=O)O
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NCCC(=O)O
• InChI: InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m1/s1
• InChIKey: OHWCFZJEIHZWMN-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-[(2-carboxyethyl)amino]pentanoic acid
• IUPAC Traditional name: @N2-(carboxyethyl)-L-arginine
• Synonyms: N2-(Carboxyethyl)-L-Arginine

Database IDs

• PubChem SID: 46505010; 160967240
• PubChem CID: 46936915

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.724895
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.461954
• LogD (pH = 7.4): -5.4582024
• Log P: -5.4579325
• Molar Refractivity: 69.4817 cm^3
• Polarizability: 23.03181 Å^3
• Polar Surface Area: 148.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.8
• LOG S: -2.57
• Solubility (Water): 6.58e-01 g/l

DETAILS

DrugBank - DB04189

Drug information: experimental