CAS 162537-11-3

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7 End Use APIs
22 Related Intermediates

Chemistry

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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

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 Formula	C₈H₁₅NO₄
Molecular Weight	189.21 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	189.10010796 g/mol
Monoisotopic Mass	189.10010796 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	207
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