Formula 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 |
Chemical Formula Description
The L-allo-Isoleucine molecule contains a total of 22 atom(s). There are 13 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s). A chemical formula of L-allo-Isoleucine can therefore be written as:
C6H13NO2
The chemical formula of L-allo-Isoleucine shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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Additional Information for Identifying L-allo-Isoleucine Molecule
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Structure Data File (SDF/MOL File) of L-allo-Isoleucine
The structure data file (SDF/MOL File) of L-allo-Isoleucine is available for download in the SDF page of L-allo-Isoleucine providing the information about the atoms, bonds, connectivity and coordinates of L-allo-Isoleucine, which is not completely available in the chemical formula representation. The L-allo-Isoleucine structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of L-allo-Isoleucine
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 in the chemical formula of L-allo-Isoleucine 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 weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of L-allo-Isoleucine.
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InChI (IUPAC International Chemical Identifier) information of L-allo-Isoleucine
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of L-allo-Isoleucine including the registry numbers is given 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 chemical formula of L-allo-Isoleucine? |
|---|
| C6H13NO2 |
| How many atoms and what are they in the L-allo-Isoleucine structure? |
| 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 are they 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 molecular weight of L-allo-Isoleucine? |
| 131.17292 g/mol |
| What’s the SMILES string of L-allo-Isoleucine? |
| CCC(C)C(N)C(O)=O |
| What’s the InChI 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 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).