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Molecule
Alanine N-Carboxyanhydride
CAS: 2224-52-4 · C4H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2224-52-4
- Molecular Formula
- C4H5NO3
- Molecular Mass
- 115.09 g/mol
Identifiers
CAS Registry Number
2224-52-4
SMILES
CC1N=C(O)OC1=O
InChI Key
DTETYCNJKAUROO-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7)
Names and Synonyms
- Alanine N-Carboxyanhydride Common Name
- 2,5-Oxazolidinedione, 4-methyl-, (4S)- Synonym
- 2,5-Oxazolidinedione, 4-methyl-, L- Synonym
- 2,5-Oxazolidinedione, 4-methyl-, (S)- Synonym
- (4S)-4-Methyl-2,5-oxazolidinedione Synonym
- N-Carboxyalanine anhydride Synonym
- Alanine N-carboxyanhydride Synonym
- N-Carboxy-L-alanine anhydride Synonym
- N-Carboxy-L-alanine N-carboxy anhydride Synonym
- L-4-Methyl-2,5-oxazolidinedione Synonym
- L-Alanine N-carboxyanhydride Synonym
- (S)-4-Methyl-2,5-oxazolidinedione Synonym
- (4S)-4-Methyl-1,3-oxazolidine-2,5-dione Synonym
- L-Alanine-N-carboxyl anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.09 g/mol | CAS Common Chemistry |
| 115.08799999999998 g/mol | RDKit | |
| 115.088 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DTETYCNJKAUROO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-92 °C | CAS Common Chemistry |
| Name | Alanine N-carboxyanhydride | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89000000000001 Ų | RDKit |
| 58.89 Ų | RDKit | |
| LogP | -0.15429999999999994 | RDKit |
| -0.1543 | RDKit | |
| Molar Refractivity | 25.617799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 115.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 115.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5NO3.
