(2S)-2,6-diaminohexanoic acid; 2-[4-(2-methylpropyl)phenyl]propanoic acid

• ChemBase ID: 72719
• Molecular Formular: C19H32N2O4
• Molecular Mass: 352.46838
• Monoisotopic Mass: 352.23620751
• SMILES: c1(ccc(cc1)C(C(=O)O)C)CC(C)C.C(=O)([C@H](CCCCN)N)O
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)O)C)C.NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
• InChIKey: IHHXIUAEPKVVII-ZSCHJXSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diaminohexanoic acid; 2-[4-(2-methylpropyl)phenyl]propanoic acid
• IUPAC Traditional name: L-lysine; ibuprofen
• Synonyms: Nurofen; Advil; Motrin; NeoProfen; Ibuprofen Lysine

Database IDs

• CAS Number: 57469-77-9
• PubChem SID: 162037640
• PubChem CID: 9841440

CALCULATED PROPERTIES

• Acid pKa: 4.851939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1079764
• LogD (pH = 7.4): 1.3373861
• Log P: 3.8435583
• Molar Refractivity: 60.7319 cm^3
• Polarizability: 23.648134 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: COX

Product Information

• Salt Data: Lysine

DETAILS

Selleck Chemicals - S1518

Research Area: Inflammation
Biological Activity:
Ibuprofen Lysine (NeoProfen) is a non-selective COX inhibitor with an IC50 of 0.33 mM. It is known to have an antiplatelet effect, though Ibuprofen Lysine (NeoProfen) is relatively mild and short-lived when compared with that of aspirin or other better-known antiplatelet agents. [1] Ibuprofen, indomethacin, and meclofenamate were potent inhibitors of the microsomal cyclooxygenase prepared from feline lung with IC50 of 0.33 mM, 29 μM, and 4.7 μM, respectively. [2]