(2R)-2-amino-5-ethanimidamidopentanoic acid

• ChemBase ID: 2995
• Molecular Formular: C7H15N3O2
• Molecular Mass: 173.2129
• Monoisotopic Mass: 173.11642674
• SMILES: CC(=N)NCCC[C@@H](N)C(=O)O
• Canonical SMILES: CC(=N)NCCC[C@H](C(=O)O)N
• InChI: InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m1/s1
• InChIKey: UYZFAUAYFLEHRC-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-5-ethanimidamidopentanoic acid
• IUPAC Traditional name: @N5-iminoethyl-L-ornithine
• Synonyms: N5-Iminoethyl-L-Ornithine

Database IDs

• PubChem SID: 160966442; 46507343
• PubChem CID: 40489058

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.531075
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.808696
• LogD (pH = 7.4): -4.658527
• Log P: -2.871046
• Molar Refractivity: 55.1243 cm^3
• Polarizability: 17.568586 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.49
• LOG S: -1.97
• Solubility (Water): 1.86e+00 g/l

DETAILS

DrugBank - DB03305

Drug information: experimental