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    Chemistry

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    Also known as: Mbx-8025 lysine, Seladelpar lysine dihydrate, Mbx-8025 lysine dihydrate, 928821-40-3, Seladelpar lysine [usan], Mbx-8025 lysine salt, dihydrate
    Molecular Formula
    C27H41F3N2O9S
    Molecular Weight
    626.7  g/mol
    InChI Key
    WTKSWPYGZDCUNQ-JZXFCXSPSA-N
    FDA UNII
    N1429130KR
    Seladelpar Lysine
    1 2D Structure

    Seladelpar Lysine

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2,6-diaminohexanoic acid;2-[4-[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic acid;dihydrate
    2.1.2 InChI
    InChI=1S/C21H23F3O5S.C6H14N2O2.2H2O/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26;7-4-2-1-3-5(8)6(9)10;;/h4-10,17H,3,11-13H2,1-2H3,(H,25,26);5H,1-4,7-8H2,(H,9,10);2*1H2/t17-;5-;;/m10../s1
    2.1.3 InChI Key
    WTKSWPYGZDCUNQ-JZXFCXSPSA-N
    2.1.4 Canonical SMILES
    CCOC(COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C.C(CCN)CC(C(=O)O)N.O.O
    2.1.5 Isomeric SMILES
    CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C.C(CCN)C[C@@H](C(=O)O)N.O.O
    2.2 Other Identifiers
    2.2.1 UNII
    N1429130KR
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Mbx-8025 Lysine

    2. Seladelpar Lysine Dihydrate

    3. Mbx-8025 Lysine Dihydrate

    4. 928821-40-3

    5. Seladelpar Lysine [usan]

    6. Mbx-8025 Lysine Salt, Dihydrate

    7. N1429130kr

    8. Seladelpar (lysine Dihydrate)

    9. Unii-n1429130kr

    10. Seladelpar Lysine (usan)

    11. Chembl3989960

    12. Wtkswpygzdcunq-jzxfcxspsa-n

    13. Hy-19522c

    14. Akos040747473

    15. Cs-1068545

    16. D11257

    17. Q27284370

    18. (2s)-2,6-diaminohexanoic Acid;2-[4-[(2r)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetic Acid;dihydrate

    19. (r)-2-(4-((2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)acetic Acid Compound With (s)-2,6-diaminohexanoic Acid Dihydrate

    20. L-lysine (4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)sulfanyl)-2-methylphenoxy)acetate Dihydrate

    21. L-lysine, 2-(4-(((2r)-2-ethoxy-3-(4-(trifluoromethyl)phenoxy)propyl)thio)-2-methylphenoxy)acetate, Hydrate (1:1:2)

    2.3.2 Other Synonyms

    1. 851528-79-5

    2. Mbx-8025

    3. Mbx-8025 (seladelpar)

    4. Seladelpar

    2.4 Create Date
    2015-06-01
    3 Chemical and Physical Properties
    Molecular Weight 626.7 g/mol
    Molecular Formula C27H41F3N2O9S
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count16
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area182
    Heavy Atom Count42
    Formal Charge0
    Complexity617
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4

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