CAS 2462-34-2

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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 27 Related Intermediates

1 Suppliers
1 End Use APIs
27 Related Intermediates

Chemistry

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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

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 Formula	C₁₂H₁₈ClNO₂
Molecular Weight	243.73 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	243.1026065 g/mol
Monoisotopic Mass	243.1026065 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	198
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