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Molecule
Glutamine
CAS: 585-21-7 · C5H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-21-7
- Molecular Formula
- C5H10N2O3
- Molecular Mass
- 146.15 g/mol
Identifiers
CAS Registry Number
585-21-7
SMILES
N=C(O)CCC(N)C(=O)O
InChI Key
ZDXPYRJPNDTMRX-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)
Names and Synonyms
- Glutamine Common Name
- Glutamine Synonym
- γ-Glutamine Synonym
- DL-Glutamine Synonym
- (±)-Glutamine Synonym
- DL-Gln Synonym
- NSC 97925 Synonym
- 2-Amino-4-carbamoylbutyric acid Synonym
- 2-Amino-4-carbamoylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.15 g/mol | CAS Common Chemistry |
| 146.14600000000002 g/mol | RDKit | |
| 146.146 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCC(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDXPYRJPNDTMRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Glutamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 107.39999999999999 Ų | RDKit |
| 107.4 Ų | RDKit | |
| LogP | -0.28623000000000004 | RDKit |
| -0.2862 | RDKit | |
| Molar Refractivity | 35.20069999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 146.06914218 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 = 146.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10N2O3.
