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N-Methyl-D-Aspartic Acid
CAS: 6384-92-5 | C5H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6384-92-5
Molecular Formula:
C5H9NO4
Molecular Weight:
147.13 g/mol
Names and Synonyms:
N-Methyl-D-Aspartic Acid
(2R)-2-(Methylamino)butanedioic acid
NMDA
N-Methyl-D-aspartic acid
Aspartic acid, N-methyl-, D-
D-Aspartic acid, N-methyl-
Identifiers:
SMILES:
CN[C@H](CC(=O)O)C(=O)O
InChI:
InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Methyl-D-aspartic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)CC(NC)C(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 None | Legacy Database |
| cas-inchi-key | InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N None | Legacy Database |
| cas-name | NMDA None | Legacy Database |
| wikipedia-name | N-Methyl-D-aspartic acid None | Legacy Database |
| LogP | -0.8662999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.053157768 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.73629999999999 | RDKit |
