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    CAS 1253790-58-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1253790-58-7, (r)-tert-butyl (1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl)carbamate, Tert-butyl (r)-(1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl)carbamate, Tert-butyl n-[(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate, (r)-n-benzyl-2-(tert-butoxycarbonylamino)-3-hydroxypropionamide, Tert-butyl ((1r)-2-(benzylamino)-1-(hydroxymethyl)-2-oxoethyl)carbamate
    Molecular Formula
    C15H22N2O4
    Molecular Weight
    294.35  g/mol
    InChI Key
    CTFYHNRRPGOYJS-GFCCVEGCSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C15H22N2O4/c1-15(2,3)21-14(20)17-12(10-18)13(19)16-9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H,16,19)(H,17,20)/t12-/m1/s1
    2.1.3 InChI Key
    CTFYHNRRPGOYJS-GFCCVEGCSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(CO)C(=O)NCC1=CC=CC=C1
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@H](CO)C(=O)NCC1=CC=CC=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1253790-58-7

    2. (r)-tert-butyl (1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl)carbamate

    3. Tert-butyl (r)-(1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl)carbamate

    4. Tert-butyl N-[(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate

    5. (r)-n-benzyl-2-(tert-butoxycarbonylamino)-3-hydroxypropionamide

    6. Tert-butyl ((1r)-2-(benzylamino)-1-(hydroxymethyl)-2-oxoethyl)carbamate

    7. Tert-butyl [(1r)-2-(benzylamino)-1-(hydroxymethyl)-2-oxoethyl]carbamate

    8. Starbld0009742

    9. Unii-x3x7nb6x9e

    10. X3x7nb6x9e

    11. Schembl42634

    12. Tert-butyl N-[(1r)-1-(benzylcarbamoyl)-2-hydroxyethyl]carbamate

    13. Zinc49582111

    14. Cs-16548

    15. Cs-0100204

    16. D76083

    17. (r)-tert-butyl 1-(benzylamino)-3-hydroxy-1-oxopropan-2-ylcarbamate

    18. Tert-butyl [(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate

    19. Tert-butyl [(r)-2-(benzylamino)-1-(hydroxymethyl)-2-oxoethyl]carbamate

    20. 1,1-dimethylethyl N-((1r)-1-(hydroxymethyl)-2-oxo-2-((phenylmethyl)amino)ethyl)carbamate

    21. Carbamic Acid, N-((1r)-1-(hydroxymethyl)-2-oxo-2-((phenylmethyl)amino)ethyl)-, 1,1-dimethylethyl Ester

    2.3 Create Date
    2010-07-06
    3 Chemical and Physical Properties
    Molecular Weight 294.35 g/mol
    Molecular Formula C15H22N2O4
    XLogP31.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass294.15795719 g/mol
    Monoisotopic Mass294.15795719 g/mol
    Topological Polar Surface Area87.7 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity346
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1