loader
Please Wait
Applying Filters...
menu
    • menu

    Technical details about CAS 1911578-98-7, learn more about the structure, uses, toxicity, action, side effects and more

    Client Email Product
    EUROAPI, the leading small molecules API player, provides both API sales & CDMO services.

    Virtual Booth

    Contact Supplier

    Bora Pharmaceuticals- Making success more certain.

    Virtual Booth

    Contact Supplier

    Polfa Tarchomin is a leading Polish pharmaceutical company with 200 year tradition in manufacture and sale of pharmaceutical products.

    Virtual Booth

    Contact Supplier

    Minakem offers CDMO services for API & HPAPI, generics, regulatory expertise, track record performance & FDA & GMP certifications.

    Virtual Booth

    Contact Supplier

    Axplora- The partner of choice for complex APIs.

    Virtual Booth

    Contact Supplier

    Fareva is a one-stop-shop for API/HPAPI, OSD & Sterile products, is USFDA, EMA and PMDA-inspected and has multiple NDA & ANDA filings.

    Virtual Booth

    Contact Supplier

    Menu

    CAS 1911578-98-7

    BUILDING BLOCK

    PharmaCompass
    Xls

    Filters

    clear-filterReset all filters
    2D Structure
    Also known as: 1911578-98-7, 2-ethylbutyl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate, N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl ester, 2-ethylbutyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate, 1673560-19-4, Mfcd30803468
    Molecular Formula
    C21H23F5NO5P
    Molecular Weight
    495.4  g/mol
    InChI Key
    NQSOMRSHXPZDCC-HHSZUNSFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
    2.1.2 InChI
    InChI=1S/C21H23F5NO5P/c1-4-13(5-2)11-30-21(28)12(3)27-33(29,31-14-9-7-6-8-10-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-10,12-13H,4-5,11H2,1-3H3,(H,27,29)/t12-,33?/m0/s1
    2.1.3 InChI Key
    NQSOMRSHXPZDCC-HHSZUNSFSA-N
    2.1.4 Canonical SMILES
    CCC(CC)COC(=O)C(C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
    2.1.5 Isomeric SMILES
    CCC(CC)COC(=O)[C@H](C)NP(=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. 1911578-98-7

    2. 2-ethylbutyl (2s)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

    3. N-[(s)-(2,3,4,5,6-pentafluorophenoxy)phenoxyphosphinyl]-l-alanine 2-ethylbutyl Ester

    4. 2-ethylbutyl ((s)-(perfluorophenoxy)(phenoxy)phosphoryl)-l-alaninate

    5. 1673560-19-4

    6. Mfcd30803468

    7. Schembl16554181

    8. 2-ethylbutyl (2s)-2-{[(s)-pentafluorophenoxy(phenoxy)phosphoryl]amino}propanoate

    9. (s)-2-ethylbutyl 2-(((r)-(perfluorophenoxy)(phenoxy)phosphoryl)amino)propanoate

    10. 1911578-99-8

    2.3 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 495.4 g/mol
    Molecular Formula C21H23F5NO5P
    XLogP35.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count12
    Exact Mass495.12340064 g/mol
    Monoisotopic Mass495.12340064 g/mol
    Topological Polar Surface Area73.9 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity651
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1