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Also known as: 2462-34-2, H-val-obzl.hcl, Val-obzl hcl, L-valine benzyl ester, hcl, Valine benzyl ester hydrochloride, Benzyl (2s)-2-amino-3-methylbutanoate;hydrochloride
Molecular Formula
C12H18ClNO2
Molecular Weight
243.73  g/mol
InChI Key
ZIUNABFUHGBCMF-MERQFXBCSA-N

CAS 2462-34-2
1 2D Structure

CAS 2462-34-2

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

1. 2462-34-2

2. H-val-obzl.hcl

3. Val-obzl Hcl

4. L-valine Benzyl Ester, Hcl

5. Valine Benzyl Ester Hydrochloride

6. Benzyl (2s)-2-amino-3-methylbutanoate;hydrochloride

7. (s)-benzyl 2-amino-3-methylbutanoate Hydrochloride

8. Val-obzl.hcl

9. L-val-obzl.hcl

10. Val-obzl. Hcl

11. H-val-obzl . Hcl

12. H-val-obzl Hydrochloride

13. L-valine, Phenylmethyl Ester, Hydrochloride (1:1)

14. Schembl542587

15. Benzyl (2s)-2-amino-3-methylbutanoate Hydrochloride

16. Benzyl L-valinate Hydrochloride

17. Dtxsid80469272

18. L-valine Benzyl Ester Hydrochoride

19. Mfcd22422648

20. (l)-valine Benzyl Ester Hydrochloride

21. Akos015847160

22. Akos015899556

23. Cs-w019024

24. Hy-w018238

25. Ds-15098

26. L-valine, Phenylmethyl Ester, Hcl

27. V0078

28. (s)-benzyl 2-amino-3-methylbutyrate Hydrochloride

29. A854577

30. J-300305

31. Q-101857

32. (s)-2-amino-3-methylbutyric Acid Benzyl Ester Hydrochloride

33. (s)-2-amino-3-methyl-butyric Acid Benzyl Ester; Hydrochloride

34. (s)-2-amino-3-methylbutanoic Acid Benzyl Ester Hydrochloride

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 243.73 g/mol
Molecular Formula C12H18ClNO2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass243.1026065 g/mol
Monoisotopic Mass243.1026065 g/mol
Topological Polar Surface Area52.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity198
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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