Structure & Deep Data of Dimethyl L-aspartate (C6H11NO4)
Identification of Dimethyl L-aspartate Chemical Compound
Chemical Formula | C6H11NO4 |
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Molecular Weight | 161.15584 g/mol |
IUPAC Name | 1,4-dimethyl (2S)-2-aminobutanedioate |
SMILES String | COC(=O)CC(N)C(=O)OC |
InChI | InChI=1S/C6H11NO4/c1-10-5(8)3-4(7)6(9)11-2/h4H,3,7H2,1-2H3/t4-/m0/s1 |
InChIKey | BYHXBBOSJKPUJL-BYPYZUCNSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Dimethyl L-aspartate molecule contains a total of 21 bond(s). There are 10 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 2 ester(s) (aliphatic), and 1 primary amine(s) (aliphatic). Images of the chemical structure of Dimethyl L-aspartate are given below:
The 2D chemical structure image of Dimethyl L-aspartate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Dimethyl L-aspartate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Dimethyl L-aspartate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Dimethyl L-aspartate. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Dimethyl L-aspartate is provided here.
The Dimethyl L-aspartate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Dimethyl L-aspartate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Dimethyl L-aspartate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Dimethyl L-aspartate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Dimethyl L-aspartate
The SMILES string of Dimethyl L-aspartate is COC(=O)CC(N)C(=O)OC, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Dimethyl L-aspartate.
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Structure Data File (SDF/MOL File) of Dimethyl L-aspartate
The structure data file (SDF/MOL File) of Dimethyl L-aspartate is available for download in the SDF page of Dimethyl L-aspartate, which provides the information about the atoms, bonds, connectivity and coordinates of Dimethyl L-aspartate. The Dimethyl L-aspartate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Dimethyl L-aspartate
The molecular formula of Dimethyl L-aspartate is available in chemical formula page of Dimethyl L-aspartate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Dimethyl L-aspartate
The molecular weight of Dimethyl L-aspartate is available in molecular weight page of Dimethyl L-aspartate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Dimethyl L-aspartate
The Dimethyl L-aspartate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Dimethyl L-aspartate including the various registry numbers, if available:
- MFCD08669747
- AR-1I5677
- L-Aspartic acid,1,4-dimethyl ester
- L-Aspartic acid 1,4-dimethyl ester
- dimethyl (2S)-2-aminobutanedioate
- BDBM92997
- L-Aspartic acid, dimethyl ester
- (S)-dimethyl 2-aminosuccinate
- Dimethyl 2-aminosuccinate #
- 6384-18-5
- Dimethyl L-aspartate
- AB00986879-01
- EN300-57545
- L-Aspartic dimethyl ester
- L-ASPARTIC ACID DIMETHYL ESTER
- AmbotzHAA1071
- aspartic acid dimethyl ester
Dimethyl L-aspartate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Dimethyl L-aspartate? |
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C6H11NO4 |
How many atoms and what are the elements included the Dimethyl L-aspartate molecule? |
22 atom(s) - 11 Hydrogen atom(s), 6 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the Dimethyl L-aspartate structure? |
21 bond(s) - 10 non-H bond(s), 2 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 2 ester(s) (aliphatic), and 1 primary amine(s) (aliphatic) |
What’s the Dimethyl L-aspartate’s molecular weight? |
161.15584 g/mol |
What’s the SMILES code of Dimethyl L-aspartate? |
COC(=O)CC(N)C(=O)OC |
What’s the InChI string of Dimethyl L-aspartate? |
InChI=1S/C6H11NO4/c1-10-5(8)3-4(7)6(9)11-2/h4H,3,7H2,1-2H3/t4-/m0/s1 |
What’s the InChIKey code of Dimethyl L-aspartate? |
BYHXBBOSJKPUJL-BYPYZUCNSA-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).