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    Calcium (S)-3-methyl-2-oxovalerate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 118Xls

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    2D Structure
    Also known as: 51828-96-7, Calcium (s)-3-methyl-2-oxopentanoate, Alpha-keto-isoleucine calcium salt, Calcium;(3s)-3-methyl-2-oxopentanoate, 85rj2n890t, Unii-85rj2n890t
    Molecular Formula
    C12H18CaO6
    Molecular Weight
    298.35  g/mol
    InChI Key
    PTFSVYLXDCGPFY-SCGRZTRASA-L
    FDA UNII
    85RJ2N890T
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    calcium;(3S)-3-methyl-2-oxopentanoate
    2.1.2 InChI
    InChI=1S/2C6H10O3.Ca/c2*1-3-4(2)5(7)6(8)9;/h2*4H,3H2,1-2H3,(H,8,9);/q;;+2/p-2/t2*4-;/m00./s1
    2.1.3 InChI Key
    PTFSVYLXDCGPFY-SCGRZTRASA-L
    2.2 Other Identifiers
    2.2.1 UNII
    85RJ2N890T
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 51828-96-7

    2. Calcium (s)-3-methyl-2-oxopentanoate

    3. Alpha-keto-isoleucine Calcium Salt

    4. Calcium;(3s)-3-methyl-2-oxopentanoate

    5. 85rj2n890t

    6. Unii-85rj2n890t

    7. Einecs 257-458-1

    8. Keto-isoleucine Calcium

    9. Dtxsid20199788

    10. Alpha-keto-isoleucine Calcium

    11. Calcium(s)-3-methyl-2-oxopentanoate

    12. (3s)-calcium 3-methyl-2-oxo-pentanoate

    13. .alpha.-keto-isoleucine Calcium Salt

    14. Ns00088612

    15. Alpha-keto-isoleucine Calcium [who-dd]

    16. Calcium 3-methyl-2-oxovalerate, (3s)-

    17. Calcium 3-methyl-2-oxo-pentanoate, (3s)-

    18. Q27269667

    19. Pentanoic Acid, 3-methyl-2-oxo-, Calcium Salt, (s)-

    2.4 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 298.35 g/mol
    Molecular Formula C12H18CaO6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area114
    Heavy Atom Count19
    Formal Charge0
    Complexity123
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3