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

Identification of D-Isoleucine Chemical Compound

2D chemical structure image of D-Isoleucine
Chemical Formula C6H13NO2
Molecular Weight 131.17292 g/mol
IUPAC Name (2R,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-RFZPGFLSSA-N

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of D-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 D-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 D-Isoleucine
Ball-and-stick model of D-Isoleucine

Additional Information for Identifying D-Isoleucine Molecule

  • Chemical structure of D-Isoleucine

    By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of D-Isoleucine is available in chemical structure page of D-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 D-Isoleucine

    The molecular weight of D-Isoleucine is available in molecular weight page of D-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 D-Isoleucine

    The chemical formula of D-Isoleucine is given in chemical formula page of D-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 D-Isoleucine

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

    InChIKey=AGPKZVBTJJNPAG-RFZPGFLSSA-N

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

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

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

    • D-Isoleucine
    • 319-78-8
    • (2R,3R)-2-amino-3-methylpentanoic acid
    • H-D-Ile-OH
    • V87GJA0G54
    • (R)-Isoleucine
    • MFCD00064221
    • (2R,3R)-2-Amino-3-methylvaleric acid
    • Alloisoleucine, D-
    • 443-79-8
    • AmbotzHAA1186
    • H-D-lle-OH
    • RAC-D-ISOLEUCINE
    • Jsp005936
    • D-Isoleucine, >=98% (TLC)
    • DL-Isoleucine, 99%, FCC, FG
    • DL-Isoleucine, cell culture tested
    • ANW-27238
    • DL-Isoleucine, ReagentPlus(R), 99%
    • RTR-013498
    • (R)-2-Amino-(S)-3-methylvaleric acid
    • (2R, 3R)-2-Amino-3-methylpentanoic acid
    • I0179
    • DL-Isoleucine, Vetec(TM) reagent grade, 98%
    • K-7488
    • M03125
    • 6B147F4F-BD4E-4FC3-9B73-D1EC1622E02D
    • DIL
    • AR-1I6659
    • C-01351

D-Isoleucine Identification Summary Frequently Asked Questions (FAQs)

  • What’s the D-Isoleucine formula?

    C6H13NO2
  • How many atoms and what elements are included in the D-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 D-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 D-Isoleucine’s molar mass?

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

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

    AGPKZVBTJJNPAG-RFZPGFLSSA-N

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