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    2-Oxiranecarboxylic Acid Sodium Salt

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Vel-0230, 221144-20-3, Nc-2300, Z118i66gl4, Vel 0230, Chembl1085282
    Molecular Formula
    C14H24NNaO5
    Molecular Weight
    309.33  g/mol
    InChI Key
    SGAKODIXAHVUKL-LFELFHSZSA-M
    FDA UNII
    Z118I66GL4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;(2S,3S)-3-[[(2S)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
    2.1.2 InChI
    InChI=1S/C14H25NO5.Na/c1-8(2)5-10(7-19-6-9(3)4)15-13(16)11-12(20-11)14(17)18;/h8-12H,5-7H2,1-4H3,(H,15,16)(H,17,18);/q;+1/p-1/t10-,11-,12-;/m0./s1
    2.1.3 InChI Key
    SGAKODIXAHVUKL-LFELFHSZSA-M
    2.1.4 Canonical SMILES
    CC(C)CC(COCC(C)C)NC(=O)C1C(O1)C(=O)[O-].[Na+]
    2.1.5 Isomeric SMILES
    CC(C)C[C@@H](COCC(C)C)NC(=O)[C@@H]1[C@H](O1)C(=O)[O-].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    Z118I66GL4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Monosodium 3-((1-isobutoxymethyl-3-methylbutyl)carbamoyl)oxirane-2-carboxylate

    2. Nc-2300

    3. Vel-0230

    2.3.2 Depositor-Supplied Synonyms

    1. Vel-0230

    2. 221144-20-3

    3. Nc-2300

    4. Z118i66gl4

    5. Vel 0230

    6. Chembl1085282

    7. Sodium (2s,3s)-3-(((s)-1-isobutoxy-4-methylpentan-2-yl)carbamoyl)oxirane-2-carboxylate

    8. 2-oxiranecarboxylic Acid, 3-((((1s)-3-methyl-1-((2-methylpropoxy)methyl)butyl)amino)carbonyl)-, Sodium Salt (1:1), (2s,3s)-

    9. Schembl913738

    10. Unii-z118i66gl4

    11. Dtxsid80176631

    12. Q27294851

    13. Sodium (2s,3s)-3-[[(1s)-1-isobutoxymethyl-3-methylbutyl]carbamoyl]oxirane-2-carboxylate

    14. Sodium (2s,3s)-3[[(1s)-1-isobutoxymethyl-3-methylbutyl]carbamoyl]oxirane-2-carboxylate

    15. Sodium;(2s,3s)-3-[[(2s)-4-methyl-1-(2-methylpropoxy)pentan-2-yl]carbamoyl]oxirane-2-carboxylate

    2.4 Create Date
    2008-12-22
    3 Chemical and Physical Properties
    Molecular Weight 309.33 g/mol
    Molecular Formula C14H24NNaO5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count9
    Exact Mass309.15521715 g/mol
    Monoisotopic Mass309.15521715 g/mol
    Topological Polar Surface Area91 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity348
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2