SDF/Mol File of D-Isoleucine (C6H13NO2)
Identification of D-Isoleucine Chemical Compound
| 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.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying D-Isoleucine Molecule
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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.
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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.
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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.
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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.
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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:
- C-01351
- AR-1I6659
- DIL
- 6B147F4F-BD4E-4FC3-9B73-D1EC1622E02D
- M03125
- K-7488
- DL-Isoleucine, Vetec(TM) reagent grade, 98%
- I0179
- (2R, 3R)-2-Amino-3-methylpentanoic acid
- (R)-2-Amino-(S)-3-methylvaleric acid
- RTR-013498
- DL-Isoleucine, ReagentPlus(R), 99%
- ANW-27238
- DL-Isoleucine, cell culture tested
- DL-Isoleucine, 99%, FCC, FG
- D-Isoleucine, >=98% (TLC)
- Jsp005936
- RAC-D-ISOLEUCINE
- H-D-lle-OH
- AmbotzHAA1186
- 443-79-8
- Alloisoleucine, D-
- (2R,3R)-2-Amino-3-methylvaleric acid
- MFCD00064221
- (R)-Isoleucine
- V87GJA0G54
- H-D-Ile-OH
- 319-78-8
- D-Isoleucine
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: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).