CAS 181289-33-8

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Also known as: 181289-33-8, (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid, (r)-(-)-3-carbamoymethyl-5-methylhexanoic acid, (r)-3-(carbamoylmethyl)-5-methylhexanoic acid, R-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid, (r)-(-)-3-(carbamoylmethyl)-5-methylhexanoic acid

Molecular Formula

C₉H₁₇NO₃

Molecular Weight

187.24 g/mol

InChI Key

NPDKTSLVWGFPQG-SSDOTTSWSA-N

FDA UNII

77M6VOR9AZ

1 2D Structure

CAS 181289-33-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-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)/t7-/m1/s1

2.1.3 InChI Key

NPDKTSLVWGFPQG-SSDOTTSWSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

CC(C)C[C@H](CC(=O)N)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

77M6VOR9AZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 181289-33-8

2. (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid

3. (r)-(-)-3-carbamoymethyl-5-methylhexanoic Acid

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

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

6. (r)-(-)-3-(carbamoylmethyl)-5-methylhexanoic Acid

7. Isobutyl Glutarmonoamide

8. 77m6vor9az

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

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

11. Mfcd09028111

12. Pigmentyellow55

13. (3r)-3-(carbamoylmethyl)-5-methylhexanoic Acid

14. (r)-(-)-3-(carbamoymethyl)-5-methylhexanoic Acid

15. Pregabalin Impurity Iii

16. Intermediate Of Pregabalin

17. Unii-77m6vor9az

18. Ec 605-923-8

19. Pci-6

20. Isobutylglutarmonoamide

21. Schembl664033

22. (3r)-3-isobutylglutaramidic Acid

23. Dtxsid401253937

24. Amy40419

25. Bcp09597

26. Zinc22005637

27. Akos006291565

28. Ac-6812

29. Gs-3374

30. (r)-3-isobutyl Glutaric Acid Monoamide

31. (r)-3-carbamoymethyl-5-methylhexanoic Acid

32. Cs-0030799

33. Pregabalin Impurity Isobutylglutarmonoamide

34. A846639

35. (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoicacid

36. (r)-(-)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid

2.3.2 Other Synonyms

1. (r)-3-(2-amino-2-oxoethyl)-5-methylhexanoic Acid

2.4 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	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1