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    Technical details about CAS 1334513-02-8, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 1334513-02-8

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    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 1334513-02-8, Propan-2-yl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate, Schembl2510990, Amy4182, N-((s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-l-alanine 1-methylethyl ester, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester
    Molecular Formula
    C18H17F5NO5P
    Molecular Weight
    453.3  g/mol
    InChI Key
    MIILDBHEJQLACD-ZJPIPACBSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C18H17F5NO5P/c1-9(2)27-18(25)10(3)24-30(26,28-11-7-5-4-6-8-11)29-17-15(22)13(20)12(19)14(21)16(17)23/h4-10H,1-3H3,(H,24,26)/t10-,30-/m0/s1
    2.1.3 InChI Key
    MIILDBHEJQLACD-ZJPIPACBSA-N
    2.1.4 Canonical SMILES
    CC(C)OC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
    2.1.5 Isomeric SMILES
    C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1334513-02-8

    2. Propan-2-yl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

    3. Schembl2510990

    4. Amy4182

    5. N-((s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl)-l-alanine 1-methylethyl Ester

    6. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine1-methylethylester

    7. Dtxsid301019342

    8. Cs-b0630

    9. Isopropyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

    10. Zinc95080021

    11. Akos025286071

    12. Propan-2-yl (2s)-2-{[(s)-

    13. Pb11574

    14. Pb35955

    15. Hy-59121

    16. Pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

    17. Propan-2-yl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-

    18. Isopropyl N-[(s)-(pentafluorophenoxy)(phenoxy)phosphoryl]-l-alaninate

    19. (s)-isopropyl 2-(((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-amino)propanoate

    20. L-alanine, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphinyl]-, 1-methylethyl Ester

    2.3 Create Date
    2011-11-07
    3 Chemical and Physical Properties
    Molecular Weight 453.3 g/mol
    Molecular Formula C18H17F5NO5P
    XLogP34.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count9
    Exact Mass453.07645045 g/mol
    Monoisotopic Mass453.07645045 g/mol
    Topological Polar Surface Area73.9 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity608
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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