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N-Acetylasparagine
CAS: 4033-40-3 | C6H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4033-40-3
Molecular Formula:
C6H10N2O4
Molecular Mass:
174.16 g/mol
Names and Synonyms:
N-Acetylasparagine
L-Asparagine, N2-acetyl-
Asparagine, N2-acetyl-, L-
N2-Acetyl-L-asparagine
N-Acetyl-L-asparagine
N-Acetylasparagine
α-N-Acetyl-L-asparagine
N2-Acetylasparagine
NSC 186895
(2S)-2-Acetamido-4-amino-4-oxobutanoic acid
(2S)-3-Carbamoyl-2-acetamidopropanoic acid
Identifiers:
SMILES:
CC(O)=N[C@@H](CC(=N)O)C(=O)O
InChI:
InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1
Key Properties
Melting Point
165 °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 | 174.16 g/mol | CAS Common Chemistry |
| 174.156 g/mol | RDKit | |
| 174.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXFOXFJUNFFYMO-BYPYZUCNSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | N-Acetylasparagine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 113.97000000000001 Ų | RDKit |
| LogP | 0.3413699999999999 | RDKit |
| Molar Refractivity | 42.134100000000004 | RDKit |
