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    CAS 361442-00-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 361442-00-4, (s)-n-boc-3-hydroxyadamantylglycine, Boc-3-hydroxy-1-adamantyl-d-glycine, (2s)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid, Mfcd16660445, (2s)-((tert-butoxycarbonyl)amino)(3-hydroxytricyclo(3.3.1.1 3,7)dec-1-yl)acetic acid
    Molecular Formula
    C17H27NO5
    Molecular Weight
    325.4  g/mol
    InChI Key
    UKCKDSNFBFHSHC-ZEJPWUNMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
    2.1.2 InChI
    InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)/t10?,11?,12-,16?,17?/m1/s1
    2.1.3 InChI Key
    UKCKDSNFBFHSHC-ZEJPWUNMSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(C(=O)O)C12CC3CC(C1)CC(C3)(C2)O
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@H](C(=O)O)C12CC3CC(C1)CC(C3)(C2)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 361442-00-4

    2. (s)-n-boc-3-hydroxyadamantylglycine

    3. Boc-3-hydroxy-1-adamantyl-d-glycine

    4. (2s)-2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic Acid

    5. Mfcd16660445

    6. (2s)-((tert-butoxycarbonyl)amino)(3-hydroxytricyclo(3.3.1.1 3,7)dec-1-yl)acetic Acid

    7. Ec 700-361-0

    8. (s)-2-(boc-amino)-2-(3-hydroxy-1-adamantanyl)acetic Acid

    9. Schembl2110140

    10. Dtxsid60957561

    11. (2s)-2-{[(tert-butoxy)carbonyl]amino}-2-(3-hydroxyadamantan-1-yl)acetic Acid

    12. Bcp02491

    13. (2s)-2-((tert-butoxycarbonyl)amino)-2-(3-hydroxyadamantan-1-yl)aceticacid

    14. Akos016843568

    15. Ds-4349

    16. Ex-7794

    17. Boc-3hydroxy-1admantyl-d- Glycine

    18. Cs-0135316

    19. Tert-butoxycarbonylamino-(3-hydroxyadamantan-1-yl)acetic Acid

    20. (2s)-[(tert-butoxycarbonyl)amino](3-hydroxytricyclo[3.3.1.13,7]decan-1-yl)ethanoic Acid

    21. (s)-2-((tert-butoxycarbonyl)amino)-2-((1r,3r,5r,7s)-3-hydroxyadamantan-1-yl)acetic Acid

    22. (2s)-[(tert-butoxycarbonyl)amino]-2-(3-hydroxytricyclo[3.3.1.1(3,7)]dec-1-yl)acetic Acid

    23. (alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]-amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic Acid

    24. (alphas)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic Acid

    25. (alphas)-alpha[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.1 3,7]decane-1-acetic Acid

    26. (alphas)-alpha[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic Acid

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 325.4 g/mol
    Molecular Formula C17H27NO5
    XLogP32
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass325.18892296 g/mol
    Monoisotopic Mass325.18892296 g/mol
    Topological Polar Surface Area95.9 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity510
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1