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    Technical details about CAS 1354823-36-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1354823-36-1

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    PharmaCompass

    Inke S.A: APIs manufacturing plant.

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    2D Structure
    1. Also known as: 1354823-36-1, (s)-2-ethylbutyl 2-(((s)-(4-nitrophenoxy)(phenoxy)phosphoryl)amino)propanoate, L-alanine,n-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-, 2-ethylbutyl ester, 2-ethylbutyl ((4-nitrophenoxy)(phenoxy)phosphoryl)-l-alaninate, Mfcd32670644, N-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl ester
    Molecular Formula
    C21H27N2O7P
    Molecular Weight
    450.4  g/mol
    InChI Key
    CSURKLFFMMBEFL-YDIHDLSKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C21H27N2O7P/c1-4-17(5-2)15-28-21(24)16(3)22-31(27,29-19-9-7-6-8-10-19)30-20-13-11-18(12-14-20)23(25)26/h6-14,16-17H,4-5,15H2,1-3H3,(H,22,27)/t16-,31?/m0/s1
    2.1.3 InChI Key
    CSURKLFFMMBEFL-YDIHDLSKSA-N
    2.1.4 Canonical SMILES
    CCC(CC)COC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
    2.1.5 Isomeric SMILES
    CCC(CC)COC(=O)[C@H](C)NP(=O)(OC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1354823-36-1

    2. (s)-2-ethylbutyl 2-(((s)-(4-nitrophenoxy)(phenoxy)phosphoryl)amino)propanoate

    3. L-alanine,n-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-, 2-ethylbutyl Ester

    4. 2-ethylbutyl ((4-nitrophenoxy)(phenoxy)phosphoryl)-l-alaninate

    5. Mfcd32670644

    6. N-[(s)-(4-nitrophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl Ester

    7. Schembl14989469

    8. C91697

    9. A934913

    2.3 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 450.4 g/mol
    Molecular Formula C21H27N2O7P
    XLogP35.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count12
    Exact Mass450.15558820 g/mol
    Monoisotopic Mass450.15558820 g/mol
    Topological Polar Surface Area120 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity609
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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