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    Technical details about CAS 870281-84-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 870281-84-8

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    2D Structure
    1. Also known as: 870281-84-8, (s)-([1-(2-fluoro-6-nitro-benzoyl)-phenyl-aminocarbonyl]-propyl)-carbamic acid tert-butyl ester, Tert-butyl n-[(2s)-1-(n-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate, Amy022, Schembl10163616, Zinc203064757
    Molecular Formula
    C22H24FN3O6
    Molecular Weight
    445.4  g/mol
    InChI Key
    MVGXHIWNOAUFLP-INIZCTEOSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C22H24FN3O6/c1-5-16(24-21(29)32-22(2,3)4)19(27)25(14-10-7-6-8-11-14)20(28)18-15(23)12-9-13-17(18)26(30)31/h6-13,16H,5H2,1-4H3,(H,24,29)/t16-/m0/s1
    2.1.3 InChI Key
    MVGXHIWNOAUFLP-INIZCTEOSA-N
    2.1.4 Canonical SMILES
    CCC(C(=O)N(C1=CC=CC=C1)C(=O)C2=C(C=CC=C2F)[N+](=O)[O-])NC(=O)OC(C)(C)C
    2.1.5 Isomeric SMILES
    CC[C@@H](C(=O)N(C1=CC=CC=C1)C(=O)C2=C(C=CC=C2F)[N+](=O)[O-])NC(=O)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 870281-84-8

    2. (s)-([1-(2-fluoro-6-nitro-benzoyl)-phenyl-aminocarbonyl]-propyl)-carbamic Acid Tert-butyl Ester

    3. Tert-butyl N-[(2s)-1-(n-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate

    4. Amy022

    5. Schembl10163616

    6. Zinc203064757

    7. ((1s)-1-(2-fluoro-6-nitrobenzoyl)phenylaminocarbonylpropyl)carbamic Acid Tert-butyl Ester

    8. (s)-tert-butyl 1-(2-fluoro-6-nitro-n-phenylbenzamido)-1-oxobutan-2-ylcarbamate

    9. (s)-tert-butyl(1-(2-fluoro-6-nitro-n-phenylbenzamido)-1-oxobutan-2-yl)carbamate

    10. Tert-butyl N-[(2s)-1-[1-(2-fluoro-6-nitrophenyl)-n-phenylformamido]-1-oxobutan-2-yl]carbamate

    2.3 Create Date
    2012-08-20
    3 Chemical and Physical Properties
    Molecular Weight 445.4 g/mol
    Molecular Formula C22H24FN3O6
    XLogP34.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass445.16491366 g/mol
    Monoisotopic Mass445.16491366 g/mol
    Topological Polar Surface Area122 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity699
    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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