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Molecule
N-Methyl-D-Aspartic Acid
CAS: 6384-92-5 · C5H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6384-92-5
- Molecular Formula
- C5H9NO4
- Molecular Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
6384-92-5
SMILES
CN[C@H](CC(=O)O)C(=O)O
InChI Key
HOKKHZGPKSLGJE-GSVOUGTGSA-N
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
Names and Synonyms
- N-Methyl-D-Aspartic Acid Common Name
- D-Aspartic acid, N-methyl- Synonym
- Aspartic acid, N-methyl-, D- Synonym
- N-Methyl-D-aspartic acid Synonym
- NMDA Synonym
- (2R)-2-(Methylamino)butanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Methyl-D-aspartic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC(NC)C(=O)O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HOKKHZGPKSLGJE-GSVOUGTGSA-N | CAS Common Chemistry |
| Name | NMDA | CAS Common Chemistry |
| N-Methyl-D-aspartic acid | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | -0.8662999999999996 | RDKit |
| -0.8663 | RDKit | |
| Molar Refractivity | 32.73629999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 147.053157768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 147.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NO4.
