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Also known as: 482577-59-3, N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-l-valine methyl ester hydrochloride, (s)-methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate hcl, N-(2'-cyanobiphenyl-4-ylmethyl)-l-valine methyl ester hydrochloride, Methyl (2s)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride, Schembl3526296
Molecular Formula
C20H23ClN2O2
Molecular Weight
358.9  g/mol
InChI Key
AZQXUWUZQLZNIM-FYZYNONXSA-N

CAS 482577-59-3
1 2D Structure

CAS 482577-59-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride
2.1.2 InChI
InChI=1S/C20H22N2O2.ClH/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21;/h4-11,14,19,22H,13H2,1-3H3;1H/t19-;/m0./s1
2.1.3 InChI Key
AZQXUWUZQLZNIM-FYZYNONXSA-N
2.1.4 Canonical SMILES
CC(C)C(C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C#N.Cl
2.1.5 Isomeric SMILES
CC(C)[C@@H](C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C#N.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 482577-59-3

2. N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-l-valine Methyl Ester Hydrochloride

3. (s)-methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate Hcl

4. N-(2'-cyanobiphenyl-4-ylmethyl)-l-valine Methyl Ester Hydrochloride

5. Methyl (2s)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride

6. Schembl3526296

7. Dtxsid90587774

8. Bcp12021

9. Mfcd08460094

10. Akos015896156

11. Methyl ((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-l-valinate Hydrochloride

12. Cs-w014480

13. Hy-w013764

14. (s)-methyl 2-(((2`-cyano-[1,1`-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate Hydrochloride

15. As-74409

16. F11554

17. N-(2'-cyanobiphenyl-4-ylmethyl)-l-valine Methyl Ester Hcl

18. N-(2\'-cyanobiphenyl-4-ylmethyl)-l-valine Methyl Ester Hydrochloride

19. N-[(2'-cyanobiphenyl-4-yl) Methyl]-(l)-valine Methyl Ester Hydrochloride

20. N-[(2'-cyanobiphenyl-4-yl)methyl]-(l)-valine Methyl Ester Hydrochloride

21. N-[(2'-cyanobiphenyl-4-yl)methyl]-(l)-valinemethyl Ester Hydrochloride

22. (s)-methyl 2-(((2-cyano-[1,1-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate Hcl

23. L-valine,n-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-,methyl Ester,hydrochloride(1:1)

24. Methyl N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-l-valinate--hydrogen Chloride (1/1)

25. (s)-methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)-methyl)amino)-3-methylbutanoate Hydrochloride

26. Methyl (2s)-2-[({2'-cyano-[1,1'-biphenyl]-4-yl}methyl)amino]-3-methylbutanoate Hydrochloride

2.3 Create Date
2007-10-09
3 Chemical and Physical Properties
Molecular Weight 358.9 g/mol
Molecular Formula C20H23ClN2O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass358.1448057 g/mol
Monoisotopic Mass358.1448057 g/mol
Topological Polar Surface Area62.1 Ų
Heavy Atom Count25
Formal Charge0
Complexity446
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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