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    BUILDING BLOCK

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    Chemistry

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    Also known as: 666832-71-9, Uge73xpp8h, 3-methyl-n-(trifluoroacetyl)-l-valine, L-valine, 3-methyl-n-(trifluoroacetyl)-, (2s)-3,3-dimethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic acid, (2s)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
    Molecular Formula
    C8H12F3NO3
    Molecular Weight
    227.18  g/mol
    InChI Key
    FCTPLAZWXGEGKO-SCSAIBSYSA-N
    FDA UNII
    UGE73XPP8H
    CAS 666832-71-9
    1 2D Structure

    CAS 666832-71-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
    2.1.2 InChI
    InChI=1S/C8H12F3NO3/c1-7(2,3)4(5(13)14)12-6(15)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)/t4-/m1/s1
    2.1.3 InChI Key
    FCTPLAZWXGEGKO-SCSAIBSYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(C(=O)O)NC(=O)C(F)(F)F
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@@H](C(=O)O)NC(=O)C(F)(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    UGE73XPP8H
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 666832-71-9

    2. Uge73xpp8h

    3. 3-methyl-n-(trifluoroacetyl)-l-valine

    4. L-valine, 3-methyl-n-(trifluoroacetyl)-

    5. (2s)-3,3-dimethyl-2-((2,2,2-trifluoroacetyl)amino)butanoic Acid

    6. (2s)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic Acid

    7. Unii-uge73xpp8h

    8. Schembl6658444

    9. At25689

    10. Bs-47527

    11. Cs-0254971

    2.4 Create Date
    2012-10-19
    3 Chemical and Physical Properties
    Molecular Weight 227.18 g/mol
    Molecular Formula C8H12F3NO3
    XLogP32
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count3
    Exact Mass227.07692773 g/mol
    Monoisotopic Mass227.07692773 g/mol
    Topological Polar Surface Area66.4 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity267
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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