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Also known as: 116169-90-5, N2-(1s-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysine, N2-(s)-1-ethoxycarbonyl-3-phenylpropyl-n8-trifluoroacetyl-l-lysine, (2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid, N2-[(1s)-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine, N2-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysine
Molecular Formula
C20H27F3N2O5
Molecular Weight
432.4  g/mol
InChI Key
YNLDFNVDZZGPHE-HOTGVXAUSA-N

CAS 116169-90-5
1 2D Structure

CAS 116169-90-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
2.1.2 InChI
InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16-/m0/s1
2.1.3 InChI Key
YNLDFNVDZZGPHE-HOTGVXAUSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(CCCCNC(=O)C(F)(F)F)C(=O)O
2.1.5 Isomeric SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 116169-90-5

2. N2-(1s-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysine

3. N2-(s)-1-ethoxycarbonyl-3-phenylpropyl-n8-trifluoroacetyl-l-lysine

4. (2s)-2-[[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic Acid

5. N2-[(1s)-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine

6. N2-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysine

7. N2-[(1s)-ethoxycarbony1-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine

8. N2-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine

9. Lisinopril Impurity 18

10. Schembl901542

11. Dtxsid50437842

12. Mfcd06658211

13. Zinc21992208

14. Akos015888707

15. Ac-6229

16. As-15712

17. Cs-0186155

18. E77203

19. 169e905

20. A803567

21. J-005805

22. N2-[(s)-1-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine

23. N~2~-[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-n~6~-(trifluoroacetyl)-l-lysine

24. (2s)-2-[[(1s)-1-ethoxycarbonyl-3-phenyl-propyl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic Acid;n2-(1s-ethoxycarbonyl-3-phenylpropyl)-n6-trifluoroacetyl-l-lysine

25. (2s)-2-{[(2s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}-6-(trifluoroacetamido)hexanoic Acid

26. (s)-2-(((s)-1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino)-6-(2,2,2-trifluoroacetamido)hexanoicacid

27. (s)-2-((s)-1-ethoxy-1-oxo-4-phenylbutan-2-ylamino)-6-(2,2,2-trifluoroacetamido)hexanoic Acid

28. Benzenebutanoic Acid, Alpha-[[(1s)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl Ester, (alphas)-

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 432.4 g/mol
Molecular Formula C20H27F3N2O5
XLogP31.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area105
Heavy Atom Count30
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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