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    CAS 247068-85-5

    BUILDING BLOCK

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    2D Structure
    Also known as: 247068-85-5, (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-1-pentanone trifluoroacetate, (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid, (2s)-2-amino-4-methyl-1-((2r)-2-methyloxiranyl)-1-pentanone trifluoroacetate, (s)-2-amino-4-methyl-1-((r)-2-methyloxiran-2-yl)pentan-1-one trifluoroacetic acid, 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-, trifluoroacetate
    Molecular Formula
    C11H18F3NO4
    Molecular Weight
    285.26  g/mol
    InChI Key
    OWGGQBZQMQMPBI-DKXTVVGFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid
    2.1.2 InChI
    InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m0./s1
    2.1.3 InChI Key
    OWGGQBZQMQMPBI-DKXTVVGFSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)C1(CO1)C)N.C(=O)(C(F)(F)F)O
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](C(=O)[C@]1(CO1)C)N.C(=O)(C(F)(F)F)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 247068-85-5

    2. (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-1-pentanone Trifluoroacetate

    3. (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-1-one;2,2,2-trifluoroacetic Acid

    4. (2s)-2-amino-4-methyl-1-((2r)-2-methyloxiranyl)-1-pentanone Trifluoroacetate

    5. (s)-2-amino-4-methyl-1-((r)-2-methyloxiran-2-yl)pentan-1-one Trifluoroacetic Acid

    6. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-, Trifluoroacetate

    7. Mfcd28100284

    8. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-, Trifluoroacetate (9ci)

    9. Schembl15571393

    10. C11h18f3no4

    11. Amy4298

    12. Cs-m2435

    13. Akos025396429

    14. Ds-8695

    15. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyloxiranyl]-, (2s)-,trifluoroacetate

    16. 1-pentanone, 2-amino-4-methyl-1-[(2r)-2-methyl-2-oxiranyl]-, (2s)-, 2,2,2-trifluoroacetate (1:1)

    17. Ac-28807

    18. F11606

    19. A855310

    20. (2s)-2-amino-4-methyl-1-[(2r)-2-methyloxiran-2-yl]pentan-1-one; Trifluoroacetic Acid

    21. 1-?pentanone,2-?amino-?4-?methyl-?1-?[(2r)?-?2-?methyl-?2-?oxiranyl]?-?,(2s)?-?,2,?2,?2-?trifluoroacetate(1:1)

    2.3 Create Date
    2014-10-10
    3 Chemical and Physical Properties
    Molecular Weight 285.26 g/mol
    Molecular Formula C11H18F3NO4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area92.9
    Heavy Atom Count19
    Formal Charge0
    Complexity274
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2