CAS 116169-90-5

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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

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 Formula	C₂₀H₂₇F₃N₂O₅
Molecular Weight	432.4 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	105
Heavy Atom Count	30
Formal Charge	0
Complexity	551
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1