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Molecule
Asparagine
CAS: 3130-87-8 · C4H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3130-87-8
- Molecular Formula
- C4H8N2O3
- Molecular Mass
- 132.12 g/mol
Identifiers
CAS Registry Number
3130-87-8
SMILES
N=C(O)CC(N)C(=O)O
InChI Key
DCXYFEDJOCDNAF-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
Names and Synonyms
- Asparagine Synonym
- Asparagine Synonym
- Asparagine, DL- Synonym
- (±)-Asparagine Synonym
- DL-Aspartamine Synonym
- NSC 206243 Synonym
- NSC 7891 Synonym
- 2-Aminosuccinamic acid Synonym
- 2-Amino-3-carbamoylpropanoic acid Synonym
- 2,4-Diamino-4-oxobutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.12 g/mol | CAS Common Chemistry |
| 132.119 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DCXYFEDJOCDNAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280-285 °C (decomp) | CAS Common Chemistry |
| Name | Asparagine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.39999999999999 Ų | RDKit |
| 107.4 Ų | RDKit | |
| LogP | -0.6763299999999999 | RDKit |
| -0.6763 | RDKit | |
| Molar Refractivity | 30.5837 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 132.053492116 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 = 132.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O3.
