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CAS 16652-76-9
PharmaCompass
CAS 16652-76-9
Also known as: 16652-76-9, Val-obzl tosoh, H-val-obzl.tosoh, L-valine benzyl ester p-toluenesulfonate salt, L-valine benzyl ester 4-toluenesulfonate, H-val-obzl p-tosylate
Molecular Formula
C19H25NO5S
Molecular Weight
379.471  g/mol
InChI Key
QWUQVUDPBXFOKF-MERQFXBCSA-N

1 2D Structure

CAS 16652-76-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
2.1.2 InChI
InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
2.1.3 InChI Key
QWUQVUDPBXFOKF-MERQFXBCSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)C(C(=O)OCC1=CC=CC=C1)N
2.1.5 Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)[C@@H](C(=O)OCC1=CC=CC=C1)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 16652-76-9

2. Val-obzl Tosoh

3. H-val-obzl.tosoh

4. L-valine Benzyl Ester P-toluenesulfonate Salt

5. L-valine Benzyl Ester 4-toluenesulfonate

6. H-val-obzl P-tosylate

7. L-valine Benzyl Ester P-toluenesulfonate

8. Mfcd00038908

9. Ak-41455

10. L-valine Benzyl Ester Toluene-4-sulfonate

11. W-107920

12. C19h25no5s

13. Benzyl (2s)-2-amino-3-methylbutanoate; Para-toluene Sulfonate

14. H-valbzlos-oh

15. Einecs 240-702-6

16. H-val-obzl ??tos

17. Pubchem13016

18. L-valine Benzyl Ester P-toluenesulfonat Salt

19. Schembl3071

20. L-valin-benzylester Tosylate

21. H-val-obzl Inverted Exclamation Mark Currencytosoh

22. Ksc179g3b

23. L-valine Benzyl Ester Tosylate

24. Ctk0h9330

25. Molport-003-939-847

26. Qwuqvudpbxfokf-merqfxbcsa-n

27. Ch-647

28. Valine Benzyl Ester P-toluenesulfonate

29. Akos015924222

30. Am82396

31. Ls30032

32. Rtr-007196

33. Acm16652769

34. Ds-13854

35. I049

36. Kb-53439

37. (l)-valine-benzyl Ester 4-toluenesulfonate

38. Ax8018773

39. Tr-007196

40. Bg01667515

41. Ft-0628056

42. Lt03211063

43. St24050339

44. L-valline Benzyl Ester P-toluenesulfonate Salt

45. L-valine Benzyl Ester P-toluenesulfonic Acid Salt

46. Val-obzl Inverted Exclamation Mark Currencytosoh

47. Valine Benzyl Ester P-toluene-sulfonic Acid Salt

48. C-50750

49. I14-8035

50. L-valine Benzyl Ester P-toluenesulfonate Salt, >=98.0% (tlc)

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 379.471 g/mol
Molecular Formula C19H25NO5S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass379.145 g/mol
Monoisotopic Mass379.145 g/mol
Topological Polar Surface Area115 A^2
Heavy Atom Count26
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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