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Also known as: 162537-11-3, Methoxycarbonyl-l-tert-leucine, N-(methoxycarbonyl)-l-tert-leucine, N-methoxycarbonyl-l-tert-leucine, (s)-n-(methoxycarbonyl)-tert-leucine, L-valine, n-(methoxycarbonyl)-3-methyl-
Molecular Formula
C8H15NO4
Molecular Weight
189.21  g/mol
InChI Key
NWPRXAIYBULIEI-RXMQYKEDSA-N
FDA UNII
0L7G8ZHR2P

CAS 162537-11-3
1 2D Structure

CAS 162537-11-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
2.1.2 InChI
InChI=1S/C8H15NO4/c1-8(2,3)5(6(10)11)9-7(12)13-4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
2.1.3 InChI Key
NWPRXAIYBULIEI-RXMQYKEDSA-N
2.1.4 Canonical SMILES
CC(C)(C)C(C(=O)O)NC(=O)OC
2.1.5 Isomeric SMILES
CC(C)(C)[C@@H](C(=O)O)NC(=O)OC
2.2 Other Identifiers
2.2.1 UNII
0L7G8ZHR2P
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 162537-11-3

2. Methoxycarbonyl-l-tert-leucine

3. N-(methoxycarbonyl)-l-tert-leucine

4. N-methoxycarbonyl-l-tert-leucine

5. (s)-n-(methoxycarbonyl)-tert-leucine

6. L-valine, N-(methoxycarbonyl)-3-methyl-

7. Moc-l-tert-leucine

8. (s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic Acid

9. (2s)-2-(methoxycarbonylamino)-3,3-dimethylbutanoic Acid

10. 0l7g8zhr2p

11. N-(methoxycarbonyl)-3-methyl-l-valine

12. (2s)-2-((methoxycarbonyl)amino)-3,3-dimethylbutanoic Acid

13. (2s)-2-[(methoxycarbonyl)amino]-3,3-dimethylbutanoic Acid

14. Mfcd07778455

15. Atazanavir Related Compound A

16. Atazanavir Impurity K

17. Methoxycarbonyl-t-leucine

18. (s)-2-methoxycarbonylamino-3,3-dimethylbutyric Acid

19. Unii-0l7g8zhr2p

20. Schembl6418

21. Dtxsid80460466

22. Act06799

23. Bcp04718

24. Cs-b0635

25. N-methoxycarbonyl-(l)-tert-leucine

26. N-methoxycarbonyl-3-methyl-l-valine

27. Zinc16698174

28. Akos010384614

29. N-(methoxycarbonyl)-(l)-tert-leucine

30. Ac-23469

31. As-16159

32. Hy-59135

33. Db-109677

34. Atazanavir Related Compound A [usp-rs]

35. 537m113

36. Atazanavir Related Compound A [usp Impurity]

37. Atazanavir Sulfate Impurity K [ep Impurity]

38. Q-102796

39. (s)-2-((methoxycarbonyl)amino)-3,3-dimethylbutanoicacid

40. 302555-22-2

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 189.21 g/mol
Molecular Formula C8H15NO4
XLogP31.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass189.10010796 g/mol
Monoisotopic Mass189.10010796 g/mol
Topological Polar Surface Area75.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity207
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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