Ibuprofen Lysine

Synopsis, 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

1 2D Structure

Ibuprofen Lysine

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 Formula	C₁₉H₃₂N₂O₄
Molecular Weight	352.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	352.23620751 g/mol
Monoisotopic Mass	352.23620751 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2