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    CAS 149490-61-9

    BUILDING BLOCK

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    2D Structure
    Also known as: 149490-61-9, N-butylsulfonyl-o-(4-(4-pyridinyl)butyl)-l-tyrosine, N-(n-butanesulfonyl)-o-[4-(4-pyridinyl)-butyl]-(s)-tyrosine, (2s)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid, Tirofiban impurity c, N-(butylsulfonyl)-o-[4-pyridin-4-yl]butyl]-l-tyrosine
    Molecular Formula
    C22H30N2O5S
    Molecular Weight
    434.6  g/mol
    InChI Key
    FRFFSBHFSQTHRE-NRFANRHFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
    2.1.2 InChI
    InChI=1S/C22H30N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1
    2.1.3 InChI Key
    FRFFSBHFSQTHRE-NRFANRHFSA-N
    2.1.4 Canonical SMILES
    CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2=CC=NC=C2)C(=O)O
    2.1.5 Isomeric SMILES
    CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2=CC=NC=C2)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 149490-61-9

    2. N-butylsulfonyl-o-(4-(4-pyridinyl)butyl)-l-tyrosine

    3. N-(n-butanesulfonyl)-o-[4-(4-pyridinyl)-butyl]-(s)-tyrosine

    4. (2s)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic Acid

    5. Tirofiban Impurity C

    6. N-(butylsulfonyl)-o-[4-pyridin-4-yl]butyl]-l-tyrosine

    7. Schembl7416018

    8. Dtxsid20446264

    9. Act04425

    10. Zinc22053407

    11. Akos015902313

    12. Ac-3478

    13. Cs-0337142

    14. 490b619

    15. N-(butylsulfonyl)-o-[4-(4-pyridinyl) Butyl]-l-tyrosine

    16. N-(butane-1-sulfonyl)-o-[4-(pyridin-4-yl)butyl]-l-tyrosine

    17. (s)-2-(butylsulfonamido)-3-(4-(4-(pyridin-4-yl)butoxy)phenyl)propanoicacid

    18. (s)-2-(butane-1-sulfonylamino)-3-[4-(4-pyridin-4-yl-butoxy)-phenyl]-propionic Acid

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 434.6 g/mol
    Molecular Formula C22H30N2O5S
    XLogP33.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count14
    Exact Mass434.18754324 g/mol
    Monoisotopic Mass434.18754324 g/mol
    Topological Polar Surface Area114 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity579
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1