CAS 181289-15-6

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Also known as: 181289-15-6, 3-carbamoymethyl-5-methylhexanoic acid, Hexanoic acid, 3-(2-amino-2-oxoethyl)-5-methyl-, 3-(carbamoylmethyl)-5-methylhexanoic acid, Mfcd08457698, (+/-)-3-(carbamoylmethyl)-5-methylhexanoic acid

Molecular Formula

C₉H₁₇NO₃

Molecular Weight

187.24 g/mol

InChI Key

NPDKTSLVWGFPQG-UHFFFAOYSA-N

1 2D Structure

CAS 181289-15-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-amino-2-oxoethyl)-5-methylhexanoic acid

2.1.2 InChI

InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)

2.1.3 InChI Key

NPDKTSLVWGFPQG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CC(CC(=O)N)CC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 181289-15-6

2. 3-carbamoymethyl-5-methylhexanoic Acid

3. Hexanoic Acid, 3-(2-amino-2-oxoethyl)-5-methyl-

4. 3-(carbamoylmethyl)-5-methylhexanoic Acid

5. Mfcd08457698

6. (+/-)-3-(carbamoylmethyl)-5-methylhexanoic Acid

7. Mfcd09028111

8. Pregabalin Impurity 10

9. 3-(2-amino-2-oxoethyl)-5-methylhexanoicacid

10. Rac-pregabalin Impurity Iii

11. Schembl664076

12. Dtxsid60446389

13. Bcp14082

14. ( Inverted Exclamation Marka)-3-(carbamoylmethyl)-5-methylhexanoic Acid

15. Akos006289231

16. Ac-7772

17. Am84634

18. Sb44410

19. 3-carbamoylmethyl-5-methyl-hexanoic Acid

20. As-15327

21. Sy046614

22. Sy102936

23. Cs-0154068

24. Ft-0648924

25. Ft-0651253

26. Ft-0696295

27. 3-(2-amino-2-oxoethyl)-5-methyl-hexanoic Acid

28. 289c156

29. 3-(2-amino-2-oxoethyl)-5-methylhexanoic

30. A812604

31. A1-00280

32. ( Inverted Exclamation Marka)-3-(carbamoylmethyl)-5-methylhexanoicacid

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₇NO₃
Molecular Weight	187.24 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	187.12084340 g/mol
Monoisotopic Mass	187.12084340 g/mol
Topological Polar Surface Area	80.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	189
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1