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    CAS 116169-90-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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