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    CAS 1335316-40-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1335316-40-9, (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic acid, (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid, (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic acid, N-[2-(s)-[(methoxycarbonyl)amino]-3-methylbutyryl]-(5s)-5-methyl-l-proline, (2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid
    Molecular Formula
    C13H22N2O5
    Molecular Weight
    286.32  g/mol
    InChI Key
    PNAXKGVRCAXIJK-GUBZILKMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1
    2.1.3 InChI Key
    PNAXKGVRCAXIJK-GUBZILKMSA-N
    2.1.4 Canonical SMILES
    CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C(=O)O
    2.1.5 Isomeric SMILES
    C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1335316-40-9

    2. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic Acid

    3. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

    4. (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

    5. N-[2-(s)-[(methoxycarbonyl)amino]-3-methylbutyryl]-(5s)-5-methyl-l-proline

    6. (2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

    7. Schembl2448949

    8. Amy4340

    9. Dtxsid201204584

    10. Mfcd29917577

    11. Akos028110146

    12. Zinc140157652

    13. (2s,5s)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

    14. Ac-28747

    15. As-81066

    16. Cs-0170788

    17. I11822

    18. A888053

    19. A1-03610

    20. L-proline, N-(methoxycarbonyl)-l-valyl-5-methyl-, (5s)-

    21. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylicacid

    22. (2s,55)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

    23. (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylicacid

    24. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidine-2-carboxylic Acid

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 286.32 g/mol
    Molecular Formula C13H22N2O5
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass286.15287181 g/mol
    Monoisotopic Mass286.15287181 g/mol
    Topological Polar Surface Area95.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity396
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1