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N-Acetyl-L-Aspartic Acid
CAS: 997-55-7 | C6H9NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
997-55-7
Molecular Formula:
C6H9NO5
Molecular Mass:
175.14 g/mol
Names and Synonyms:
N-Acetyl-L-Aspartic Acid
L-Aspartic acid, N-acetyl-
Aspartic acid, N-acetyl-, L-
N-Acetyl-L-aspartic acid
N-Acetylaspartic acid
Acetylaspartic acid
Acetyl-L-aspartic acid
N-Acetyl-S-aspartic acid
L-N-Acetylaspartic acid
(2S)-2-Acetamidobutanedioic acid
(S)-2-Acetamidosuccinic acid
Identifiers:
SMILES:
CC(O)=N[C@@H](CC(=O)O)C(=O)O
InChI:
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
Key Properties
Melting Point
150 °C
CAS Common Chemistry
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 | 175.14 g/mol | CAS Common Chemistry |
| 175.048072388 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(NC(=O)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OTCCIMWXFLJLIA-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | N-Acetyl-L-aspartic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.19000000000001 Ų | RDKit |
| LogP | -0.10930000000000029 | RDKit |
| Molar Refractivity | 39.4144 | RDKit |
