CAS 16652-76-9

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BUILDING BLOCK

2 Suppliers, 2 End Use APIs, 26 Related Intermediates

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2 End Use APIs
26 Related Intermediates

Chemistry

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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

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 Formula	C₁₉H₂₅NO₅S
Molecular Weight	379.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	379.14534407 g/mol
Monoisotopic Mass	379.14534407 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	404
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	2