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Molecule
N-Methyl-L-Glutamic Acid
CAS: 35989-16-3 · C6H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35989-16-3
- Molecular Formula
- C6H11NO4
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
35989-16-3
SMILES
CNC(CCC(=O)O)C(=O)O
InChI Key
XLBVNMSMFQMKEY-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)
Names and Synonyms
- N-Methyl-L-Glutamic Acid Common Name
- Glutamic acid, N-methyl- Synonym
- DL-Glutamic acid, N-methyl- Synonym
- N-Methylglutamic acid Synonym
- N-Methyl-DL-glutamic acid Synonym
- DL-N-Methylglutamic acid Synonym
- NSC 109187 Synonym
- 2-(Methylamino)pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15699999999998 g/mol | RDKit | |
| 161.157 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Methyl-L-glutamic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCC(NC)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XLBVNMSMFQMKEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methylglutamic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | -0.4762 | RDKit |
| Molar Refractivity | 37.35329999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 161.068807832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO4.
