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    Amino acids, essential-

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Amino acids, essential, Amino acids, essential-, E500000000
    Molecular Formula
    C52H94N10O17S
    Molecular Weight
    1163.4  g/mol
    InChI Key
    CSARAUHTYFKILW-HGFMUWJKSA-N
    Amino acids that are not synthesized by the human body in amounts sufficient to carry out physiological functions. They are obtained from dietary foodstuffs.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,6-diaminohexanoic acid
    2.1.2 InChI
    InChI=1S/C11H12N2O2.C9H11NO2.C6H14N2O2.2C6H13NO2.C5H11NO2S.C5H11NO2.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9;1-9-3-2-4(6)5(7)8;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9);4H,2-3,6H2,1H3,(H,7,8);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t9-;8-;2*5-;4-,5-;2*4-;2-,3+/m00000001/s1
    2.1.3 InChI Key
    CSARAUHTYFKILW-HGFMUWJKSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C(=O)O)N.CC(C)CC(C(=O)O)N.CC(C)C(C(=O)O)N.CC(C(C(=O)O)N)O.CSCCC(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C(CCN)CC(C(=O)O)N
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@@H](C(=O)O)N.C[C@H]([C@@H](C(=O)O)N)O.CC(C)C[C@@H](C(=O)O)N.CC(C)[C@@H](C(=O)O)N.CSCC[C@@H](C(=O)O)N.C1=CC=C(C=C1)C[C@@H](C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C(CCN)C[C@@H](C(=O)O)N
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Acid, Essential Amino

    2. Acids, Essential Amino

    3. Amino Acid, Essential

    4. Amino Acids, Essential

    5. Essential Amino Acid

    2.2.2 Depositor-Supplied Synonyms

    1. Amino Acids, Essential

    2. Amino Acids, Essential-

    3. E500000000

    2.3 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 1163.4 g/mol
    Molecular Formula C52H94N10O17S
    Hydrogen Bond Donor Count19
    Hydrogen Bond Acceptor Count27
    Rotatable Bond Count25
    Exact Mass1162.65191274 g/mol
    Monoisotopic Mass1162.65191274 g/mol
    Topological Polar Surface Area594 Ų
    Heavy Atom Count80
    Formal Charge0
    Complexity988
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count8