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    Technical details about 5854-78-4, learn more about the structure, uses, toxicity, action, side effects and more

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    5854-78-4

    PRICE INFORMATION

    ANALYTICAL SOLUTION(s)

    PharmaCompass

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

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    2D Structure
    1. Also known as: 5854-78-4, H-thr(tbu)-otbu, O-tert-butyl-l-threonine tert-butyl ester, Tert-butyl (2s,3r)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate, O-tert-butylthreoninetert-butyl ester, O-tert-butyl-l-threonine-tert-butyl ester
    Molecular Formula
    C12H25NO3
    Molecular Weight
    231.33  g/mol
    InChI Key
    PPDIUNOGUIAFLV-BDAKNGLRSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate
    2.1.2 InChI
    InChI=1S/C12H25NO3/c1-8(15-11(2,3)4)9(13)10(14)16-12(5,6)7/h8-9H,13H2,1-7H3/t8-,9+/m1/s1
    2.1.3 InChI Key
    PPDIUNOGUIAFLV-BDAKNGLRSA-N
    2.1.4 Canonical SMILES
    CC(C(C(=O)OC(C)(C)C)N)OC(C)(C)C
    2.1.5 Isomeric SMILES
    C[C@H]([C@@H](C(=O)OC(C)(C)C)N)OC(C)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 5854-78-4

    2. H-thr(tbu)-otbu

    3. O-tert-butyl-l-threonine Tert-butyl Ester

    4. Tert-butyl (2s,3r)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate

    5. O-tert-butylthreoninetert-butyl Ester

    6. O-tert-butyl-l-threonine-tert-butyl Ester

    7. L-threonine, O-(1,1-dimethylethyl)-, 1,1-dimethylethyl Ester

    8. Mfcd00077109

    9. L-thr(tbu)-otbu

    10. Schembl918459

    11. Dtxsid50427041

    12. Td8072

    13. Zinc56961731

    14. Akos015838085

    15. Akos015998991

    16. Tert-butyl O-tert-butyl-l-threoninate

    17. Cs-w010364

    18. Ds-1904

    19. Hy-w009648

    20. O-tert-butyl-l-threonine Tert-butyl Este

    21. B3340

    22. (2s,3r)-tert-butyl 2-amino-3-tert-butoxybutanoate

    23. 2-methyl-2-propanyl O-(2-methyl-2-propanyl)-l-threoninate

    24. O-(1,1-dimethylethyl)-l-threonine 1,1-dimethylethyl Ester

    25. Tert-butyl (2s,3r)-2-amino-3-(tert-butoxy)butanoate

    2.3 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 231.33 g/mol
    Molecular Formula C12H25NO3
    XLogP31.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass231.18344366 g/mol
    Monoisotopic Mass231.18344366 g/mol
    Topological Polar Surface Area61.6 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity238
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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