CAS 482577-59-3

Chemistry, 7 End Use API, 20 Related Intermediates

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1 Intermediates

1 Intermediates

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

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 Formula	C₂₀H₂₃ClN₂O₂
Molecular Weight	358.9 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	358.1448057 g/mol
Monoisotopic Mass	358.1448057 g/mol
Topological Polar Surface Area	62.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	446
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