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    Chemistry

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    Also known as: 141468-55-5, Boc-l-valine n-carboxyanhydride, Tert-butyl (4s)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate, Boc-valine,nca, Boc-l-val-nca, Schembl2132635
    Molecular Formula
    C11H17NO5
    Molecular Weight
    243.26  g/mol
    InChI Key
    RTIIPUBJZYTAMU-ZETCQYMHSA-N
    Boc-L-Valine N-carboxyanhydride
    1 2D Structure

    Boc-L-Valine N-carboxyanhydride

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (4S)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
    2.1.2 InChI
    InChI=1S/C11H17NO5/c1-6(2)7-8(13)16-9(14)12(7)10(15)17-11(3,4)5/h6-7H,1-5H3/t7-/m0/s1
    2.1.3 InChI Key
    RTIIPUBJZYTAMU-ZETCQYMHSA-N
    2.1.4 Canonical SMILES
    CC(C)C1C(=O)OC(=O)N1C(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    CC(C)[C@H]1C(=O)OC(=O)N1C(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 141468-55-5

    2. Boc-l-valine N-carboxyanhydride

    3. Tert-butyl (4s)-2,5-dioxo-4-propan-2-yl-1,3-oxazolidine-3-carboxylate

    4. Boc-valine,nca

    5. Boc-l-val-nca

    6. Schembl2132635

    7. Dtxsid801165275

    8. Zinc100102416

    9. (s)-tert-butyl4-isopropyl-2,5-dioxooxazolidine-3-carboxylate

    10. Tert-butyl (4s)-4-isopropyl-2,5-dioxo-1,3-oxazolidin-3-carboxylate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 243.26 g/mol
    Molecular Formula C11H17NO5
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass243.11067264 g/mol
    Monoisotopic Mass243.11067264 g/mol
    Topological Polar Surface Area72.9 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity355
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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