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Molecule
N-Acetylasparagine
CAS: 4033-40-3 · C6H10N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4033-40-3
- Molecular Formula
- C6H10N2O4
- Molecular Mass
- 174.16 g/mol
Identifiers
CAS Registry Number
4033-40-3
SMILES
CC(O)=N[C@@H](CC(=N)O)C(=O)O
InChI Key
HXFOXFJUNFFYMO-BYPYZUCNSA-N
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
Names and Synonyms
- N-Acetylasparagine Synonym
- L-Asparagine, N2-acetyl- Synonym
- Asparagine, N2-acetyl-, L- Synonym
- N2-Acetyl-L-asparagine Synonym
- N-Acetyl-L-asparagine Synonym
- N-Acetylasparagine Synonym
- α-N-Acetyl-L-asparagine Synonym
- N2-Acetylasparagine Synonym
- NSC 186895 Synonym
- (2S)-2-Acetamido-4-amino-4-oxobutanoic acid Synonym
- (2S)-3-Carbamoyl-2-acetamidopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.16 g/mol | CAS Common Chemistry |
| 174.156 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 |
| 113.97 Ų | RDKit | |
| LogP | 0.3413699999999999 | RDKit |
| 0.3414 | RDKit | |
| Molar Refractivity | 42.134100000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 174.0640568 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 = 174.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O4.
