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Chemistry

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Also known as: Ibuprofen lysine, 57469-76-8, Ibuprofen dl-lysine, Ibuprofen d,l-lysinate, 079x7dl13m, (rs)-2-(4-(2-methylpropyl)phenyl)propanoic acid d,l-lysine salt
Molecular Formula
C19H32N2O4
Molecular Weight
352.5  g/mol
InChI Key
IHHXIUAEPKVVII-UHFFFAOYSA-N
FDA UNII
079X7DL13M

Ibuprofen Lysinate
1 2D Structure

Ibuprofen Lysinate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,6-diaminohexanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
2.1.2 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)
2.1.3 InChI Key
IHHXIUAEPKVVII-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C(CCN)CC(C(=O)O)N
2.2 Other Identifiers
2.2.1 UNII
079X7DL13M
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Ibuprofen Lysine

2. 57469-76-8

3. Ibuprofen Dl-lysine

4. Ibuprofen D,l-lysinate

5. 079x7dl13m

6. (rs)-2-(4-(2-methylpropyl)phenyl)propanoic Acid D,l-lysine Salt

7. 2,6-diaminohexanoic Acid Compound With 2-(4-isobutylphenyl)propanoic Acid (1:1)

8. (rs)-2-[4-(2-methylpropyl)phenyl]propanoic Acid D,l-lysine Salt

9. (2s)-2,6-diaminohexanoic Acid;2-[4-(2-methylpropyl)phenyl]propanoic Acid

10. Neoprofen;ibuprofen-lys

11. Starbld0004237

12. Schembl44616

13. Unii-079x7dl13m

14. Dtxsid50432054

15. Bcp27681

16. Akos015963349

17. Ac-19865

18. Ac-32764

19. Ft-0670261

20. Ft-0670262

21. Lysine, Mono(alpha-methyl-4-(2-methylpropyl)benzeneacetate)

22. Dl-lysine, Mono(alpha-methyl-4-(2-methylpropyl)benzeneacetate)

23. Lysine, Alpha-methyl-4-(2-methylpropyl)benzeneacetate (1:1)

24. Dl-lysine, Mono(.alpha.-methyl-4-(2-methylpropyl)benzeneacetate)

25. Lysine, .alpha.-methyl-4-(2-methylpropyl)benzeneacetate (1:1)

26. Lysine, Mono(.alpha.-methyl-4-(2-methylpropyl)benzeneacetate)

27. Benzeneacetic Acid, .alpha.-methyl-4-(2-methylpropyl)-, Compd. With Lysine (1:1)

28. Benzeneacetic Acid, Alpha-methyl-4-(2-methylpropyl)-, Compd. With Lysine (1:1)

2.4 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 352.5 g/mol
Molecular Formula C19H32N2O4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass352.23620751 g/mol
Monoisotopic Mass352.23620751 g/mol
Topological Polar Surface Area127 Ų
Heavy Atom Count25
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 FDA Pharmacological Classification
4.1.1 Pharmacological Classes
Cyclooxygenase Inhibitors [MoA]; Nonsteroidal Anti-inflammatory Drug [EPC]; Anti-Inflammatory Agents, Non-Steroidal [CS]

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