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    D-Ala2 D-Leu5-Enkephalin Acetate Salt

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 94825-57-7, Acetic acid;(2r)-2-[[(2s)-2-[[2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid, Mfcd00133947, Dtxsid70746721, Tyr-d-ala-gly-phe-d-leu acetate salt, [d-ala2, d-leu5]-enkephalin acetate salt, >=95% (hplc)
    Molecular Formula
    C31H43N5O9
    Molecular Weight
    629.7  g/mol
    InChI Key
    YRZBXSPTRALQEX-IIKZURRYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    acetic acid;(2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
    2.1.2 InChI
    InChI=1S/C29H39N5O7.C2H4O2/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20;1-2(3)4/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41);1H3,(H,3,4)/t18-,22+,23+,24-;/m1./s1
    2.1.3 InChI Key
    YRZBXSPTRALQEX-IIKZURRYSA-N
    2.1.4 Canonical SMILES
    CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N.CC(=O)O
    2.1.5 Isomeric SMILES
    C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)N.CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 94825-57-7

    2. Acetic Acid;(2r)-2-[[(2s)-2-[[2-[[(2r)-2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic Acid

    3. Mfcd00133947

    4. Dtxsid70746721

    5. Tyr-d-ala-gly-phe-d-leu Acetate Salt

    6. [d-ala2, D-leu5]-enkephalin Acetate Salt, >=95% (hplc)

    7. D-leucine, L-tyrosyl-d-alanylglycyl-l-phenylalanyl-, Acetate (1:1)

    8. L-tyrosyl-d-alanylglycyl-l-phenylalanyl-d-leucine--acetic Acid (1/1)

    9. (2r,5s,11r,14s)-14-amino-5-benzyl-15-(4-hydroxyphenyl)-2-isobutyl-11-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazapentadecan-1-oic Acid Compound With Acetic Acid (1:1)

    2.3 Create Date
    2013-05-17
    3 Chemical and Physical Properties
    Molecular Weight 629.7 g/mol
    Molecular Formula C31H43N5O9
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count15
    Exact Mass629.30607797 g/mol
    Monoisotopic Mass629.30607797 g/mol
    Topological Polar Surface Area237 Ų
    Heavy Atom Count45
    Formal Charge0
    Complexity916
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2