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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
Names and Synonyms:
N-Methyl-L-Glutamic Acid
Glutamic acid, N-methyl-
DL-Glutamic acid, N-methyl-
N-Methylglutamic acid
N-Methyl-DL-glutamic acid
DL-N-Methylglutamic acid
NSC 109187
2-(Methylamino)pentanedioic acid
Identifiers:
SMILES:
CNC(CCC(=O)O)C(=O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15699999999998 g/mol | RDKit | |
| 161.068807832 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 |
| N-Methyl-L-glutamic 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 |
| LogP | -0.4762 | RDKit |
| Molar Refractivity | 37.35329999999999 | RDKit |
