SDF/Mol File of L-allo-Isoleucine (C6H13NO2)
Identification of L-allo-Isoleucine Chemical Compound
| 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.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying L-allo-Isoleucine Molecule
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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.
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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.
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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.
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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.
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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:
- Pentanoic acid, 2-amino-3-methyl-, (S-(R*,S*))-
- Allo-DL-isoleucine
- Allo-L-isoleucine
- 3107-04-8
- (2S,3R)-2-amino-3-methyl-valeric acid
- (2S,3R)-2-amino-3-methyl-pentanoic acid
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: 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).