Download Structure Data File(SDF/Mol File) of L-allo-Isoleucine (C6H13NO2)

Identification of L-allo-Isoleucine Chemical Compound

2D chemical structure image of L-allo-Isoleucine
Chemical Formula C6H13NO2
Molecular Weight 131.17292 g/mol
IUPAC Name (2S,3R)-2-amino-3-methylpentanoic acid
SMILES String CCC(C)C(N)C(O)=O
InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
InChIKey AGPKZVBTJJNPAG-UHNVWZDZSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of L-allo-Isoleucine is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of L-allo-Isoleucine molecule. It starts with a header block, followed by "connection table“, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

Ball-and-stick model of L-allo-Isoleucine
Ball-and-stick model of L-allo-Isoleucine

Additional Information for Identifying L-allo-Isoleucine Molecule

  • Chemical structure of L-allo-Isoleucine

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of L-allo-Isoleucine is available in chemical structure page of L-allo-Isoleucine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

  • Molecular weight of L-allo-Isoleucine

    The molecular weight of L-allo-Isoleucine is available in molecular weight page of L-allo-Isoleucine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of L-allo-Isoleucine

    The chemical formula of L-allo-Isoleucine is given in chemical formula page of L-allo-Isoleucine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of L-allo-Isoleucine

    An alternative way of expressing structural information in text format is InChI. The full standard InChI of L-allo-Isoleucine is:

    InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1

    It can provide a standard way to encode the molecular information of L-allo-Isoleucine to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of L-allo-Isoleucine is:

    InChIKey=AGPKZVBTJJNPAG-UHNVWZDZSA-N

    The InChIKey may allow easier web searches for L-allo-Isoleucine, but it needs to be linked to the full InChI to get back to the original structure of the L-allo-Isoleucine since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of L-allo-Isoleucine

    The L-allo-Isoleucine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of L-allo-Isoleucine including the registry numbers are listed below, if available:

    • L-allo-Isoleucine
    • L-Alloisoleucine
    • 1509-34-8
    • (2S,3R)-2-amino-3-methylpentanoic acid
    • Alloisoleucine
    • Allo-Isoleucine
    • allo-L-Isoleucine
    • (3R)-LS-isoleucine
    • Isoleucine, allo-
    • Isoleucine, threo-
    • L-Isoleucine, allo-
    • L-Isoleucine, threo-
    • threo-L-Isoleucine
    • H-Allo-Ile-OH
    • Norvaline, 3-methyl-, threo-
    • L(+)-Alloisoleucine
    • L-Norvaline, 3-methyl-, threo-
    • L-Isoleucine, 3-methyl-, threo-
    • threo-3-methyl-L-Norvaline
    • alle
    • DL-Allo-isoleucine
    • MFCD00066446
    • Pentanoic acid, 2-amino-3-methyl-, (S-(R*,S*))-
    • DL-Alloisoleucine
    • a-ile
    • L-allo-2-Amino-3-methylpentanoic acid
    • Allo-DL-isoleucine
    • H-allo-lle-OH
    • Alloisoleucine, DL-
    • AmbotzHAA1515
    • (+)-L-allo isoleucine
    • 6RNR8XN7S2
    • HMDB00557
    • ANW-44507
    • (2S,3R)-2-amino-3-methylpentanoate
    • RTR-006177
    • CAS-1509-34-8
    • [S-(R*,S*)]-2-Amino-3-methylpentanoate
    • (2S,3R)-2-azanyl-3-methyl-pentanoic acid
    • 2-amino-3-methyl-[S-(R*,S*)]-Pentanoate
    • [S-(R*,S*)]-2-Amino-3-methylpentanoic acid
    • K-4796
    • 2-amino-3-methyl-[S-(R*,S*)]-Pentanoic acid
    • A809090
    • (2S,3R)-2-amino-3-methyl-pentanoic acid
    • (2S,3R)-2-amino-3-methyl-valeric acid
    • 3107-04-8
    • Allo-L-isoleucine
    • Allo-DL-isoleucine
    • Pentanoic acid, 2-amino-3-methyl-, (S-(R*,S*))-

L-allo-Isoleucine Identification Summary Frequently Asked Questions (FAQs)

  • What’s the L-allo-Isoleucine formula?

    C6H13NO2
  • How many atoms and what elements are included in the L-allo-Isoleucine molecule?

    22 atom(s) – 13 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s) and 2 Oxygen atom(s)
  • How many chemical bonds and what kind of bonds are in the L-allo-Isoleucine structure?

    21 bond(s) – 8 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 1 carboxylic acid(s) (aliphatic), 1 primary amine(s) (aliphatic) and 1 hydroxyl group(s)
  • What’s the L-allo-Isoleucine’s molar mass?

    131.17292 g/mol
  • What’s the SMILES structure of L-allo-Isoleucine?

    CCC(C)C(N)C(O)=O
  • What’s the InChI code of L-allo-Isoleucine?

    InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
  • What’s the InChIKey format of L-allo-Isoleucine?

    AGPKZVBTJJNPAG-UHNVWZDZSA-N

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Source: Mol-Instincts Chemical Database, Predicted on Quantum.
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