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    CAS 114457-94-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 114457-94-2, N-(pyrazinylcarbonyl)-l-phenylalanine, N-pyrazinylcarbonyl-l-phenylalanine, (s)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino] propanoic acid, (2s)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid, Bortezomib (m4)
    Molecular Formula
    C14H13N3O3
    Molecular Weight
    271.27  g/mol
    InChI Key
    DWYZPDHMMZGQAP-NSHDSACASA-N
    FDA UNII
    9R67B83S2T
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic acid
    2.1.2 InChI
    InChI=1S/C14H13N3O3/c18-13(12-9-15-6-7-16-12)17-11(14(19)20)8-10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,17,18)(H,19,20)/t11-/m0/s1
    2.1.3 InChI Key
    DWYZPDHMMZGQAP-NSHDSACASA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=NC=CN=C2
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=NC=CN=C2
    2.2 Other Identifiers
    2.2.1 UNII
    9R67B83S2T
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 114457-94-2

    2. N-(pyrazinylcarbonyl)-l-phenylalanine

    3. N-pyrazinylcarbonyl-l-phenylalanine

    4. (s)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino] Propanoic Acid

    5. (2s)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoic Acid

    6. Bortezomib (m4)

    7. (s)-3-phenyl-2-[(pyrazine-2-carbonyl)-amino]-propionic Acid

    8. L-phenylalanine, N-(pyrazinylcarbonyl)-

    9. 9r67b83s2t

    10. N-(pyrazinylcarbonyl)-l-phenylalanine , (+)-

    11. (s)-3-phenyl-2-(((pyrazin-2-yl)carbonyl)amino)propanoic Acid

    12. (s)-3-phenyl-2-[[(pyrazin-2-yl)carbonyl]amino]propanoic Acid

    13. (s)-3-phenyl-2-((pyrazin-2-ylcarbonyl)amino)propanoic Acid

    14. (s)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoic Acid

    15. L-phenylalanine, N-(2-pyrazinylcarbonyl)-

    16. Mfcd09800536

    17. Pyrazine-2-carbonylphenylalanine

    18. Bortezomib Impurity B

    19. 1093959-75-1

    20. N-(pyrazine-2-yl-carbonyl)-l-phenylalanine

    21. Schembl535687

    22. Unii-9r67b83s2t

    23. (s)-3-phenyl-2-(pyrazine-2-carboxamido)propanoicacid

    24. N-pyrazineformyl-l-phenylalanine

    25. Chembl4557886

    26. Amy1063

    27. Dtxsid80567409

    28. Zinc16698311

    29. Akos010373022

    30. Ac-9333

    31. Cs-w020144

    32. N-(pyrazine-2-carbonyl)-l-phenylalanine

    33. As-18728

    34. N-(pyrazine-2-ylcarbonyl)-l-phenylalanine

    35. Db-032318

    36. P2068

    37. A803186

    38. Q-102519

    39. (s)-3-phenyl-2-(pyrazine-2-carboxamido) Propanoic Acid

    40. (2s)-3-phenyl-2-[[(pyrazin-2-yl)carbonyl]amino]propanoic Acid

    2.4 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 271.27 g/mol
    Molecular Formula C14H13N3O3
    XLogP31
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass271.09569129 g/mol
    Monoisotopic Mass271.09569129 g/mol
    Topological Polar Surface Area92.2 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity343
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1