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N-Acetylaspartic Acid
CAS: 2545-40-6 | C6H9NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2545-40-6
Molecular Formula:
C6H9NO5
Molecular Mass:
175.14 g/mol
Names and Synonyms:
N-Acetylaspartic Acid
Aspartic acid, N-acetyl-
Aspartic acid, N-acetyl-, DL-
N-Acetylaspartic acid
N-acetyl-DL-aspartic acid
NSC 128611
2-Acetylamino-succinic acid
2-Acetamidosuccinic acid
2-Acetamidobutanedioic acid
Identifiers:
SMILES:
CC(O)=NC(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)
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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Acetylaspartic_acid | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=OTCCIMWXFLJLIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Acetylaspartic 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 |
