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    CAS 188690-84-8

    BUILDING BLOCK

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    2D Structure
    Also known as: 188690-84-8, (2s)-hydroxy(phenyl)acetic acid (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine, (r)-n-benzyl-1-(4-methoxyphenyl)-2-propanamine (s)-2-hydroxy-2-phenylacetate, R-(n-benzyl-2-amino)-1-(4-methoxyphenyl)propane (s)-mandelic acid salt, Mfcd13194789, Dtxsid70704866
    Molecular Formula
    C25H29NO4
    Molecular Weight
    407.5  g/mol
    InChI Key
    PDWPSGIFFIAUNQ-HQGDCIDMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine;(2S)-2-hydroxy-2-phenylacetic acid
    2.1.2 InChI
    InChI=1S/C17H21NO.C8H8O3/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;9-7(8(10)11)6-4-2-1-3-5-6/h3-11,14,18H,12-13H2,1-2H3;1-5,7,9H,(H,10,11)/t14-;7-/m10/s1
    2.1.3 InChI Key
    PDWPSGIFFIAUNQ-HQGDCIDMSA-N
    2.1.4 Canonical SMILES
    CC(CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)C(C(=O)O)O
    2.1.5 Isomeric SMILES
    C[C@H](CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)[C@@H](C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 188690-84-8

    2. (2s)-hydroxy(phenyl)acetic Acid (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine

    3. (r)-n-benzyl-1-(4-methoxyphenyl)-2-propanamine (s)-2-hydroxy-2-phenylacetate

    4. R-(n-benzyl-2-amino)-1-(4-methoxyphenyl)propane (s)-mandelic Acid Salt

    5. Mfcd13194789

    6. Dtxsid70704866

    7. Lt0056

    8. Akos016842957

    9. Ac-8861

    10. Ds-15522

    11. Cs-0158188

    12. 690h848

    13. A880509

    14. Q-101037

    15. (2s)-hydroxy(phenyl)acetic Acid(2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine

    16. (2s)-hydroxy(phenyl)acetic Acid--(2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine (1/1)

    17. Benzeneacetic Acid, Alpha-hydroxy-, (alphas)-, Compd. With (alphar)-4-methoxy-alpha-methyl-n-(phenylmethyl)benzeneethanamine (1:1)

    2.3 Create Date
    2011-11-16
    3 Chemical and Physical Properties
    Molecular Weight 407.5 g/mol
    Molecular Formula C25H29NO4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count8
    Exact Mass407.20965841 g/mol
    Monoisotopic Mass407.20965841 g/mol
    Topological Polar Surface Area78.8 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity368
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2