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

CAS 16652-76-9
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. H-val-obzl.tosoh

3. H-val-obzl P-tosylate

4. Val-obzl Tosoh

5. L-valine Benzyl Ester 4-toluenesulfonate

6. L-valine Benzyl Ester P-toluenesulfonate

7. Val-obzl.tosoh

8. Benzyl (2s)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic Acid

9. O-benzyl-l-valine Toluene-p-sulphonate

10. 4-methylbenzenesulfonate;[(2s)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]azanium

11. Mfcd00038908

12. Einecs 240-702-6

13. H-val-obzl.tos-oh

14. L-valine Benzyl Ester P-toluenesulfonat Salt

15. Ec 240-702-6

16. Schembl3071

17. L-valin-benzylester Tosylate

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

19. H-val-obzl Inverted Exclamation Mark Currencytosoh

20. L-valine Benzyl Ester Tosylate

21. Dtxsid10937212

22. Benzyl L-valinate P-toluenesulfonate

23. Valine Benzyl Ester P-toluenesulfonate

24. Akos015924222

25. Am82396

26. Cs-w013883

27. Ds-13854

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

29. F11949

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

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

32. A810745

33. W-107920

34. L-valine, Phenylmethyl Ester, 4-methylbenzenesulfonate

35. 4-methylbenzene-1-sulfonic Acid--benzyl Valinate (1/1)

36. (s)-benzyl 2-amino-3-methylbutanoate 4-methylbenzenesulfonate

37. L-valine Benzyl Ester P-toluenesulfonate (h-l-val-obzl.tos)

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

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 379.5 g/mol
Molecular Formula C19H25NO5S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass379.14534407 g/mol
Monoisotopic Mass379.14534407 g/mol
Topological Polar Surface Area115 Ų
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

BUILDING BLOCK

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