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Molecule
Aceturic Acid
CAS: 543-24-8 · C4H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 543-24-8
- Molecular Formula
- C4H7NO3
- Molecular Mass
- 117.10 g/mol
Identifiers
CAS Registry Number
543-24-8
SMILES
CC(O)=NCC(=O)O
InChI Key
OKJIRPAQVSHGFK-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
Names and Synonyms
- Aceturic Acid Common Name
- Glycine, N-acetyl- Synonym
- Aceturic acid Synonym
- N-Acetylglycine Synonym
- Acetamidoacetic acid Synonym
- Acetylaminoacetic acid Synonym
- Acetylglycine Synonym
- Acetylglycocoll Synonym
- Ethanoylaminoethanoic acid Synonym
- 2-Acetamidoacetic acid Synonym
- 2-(Acetylamino)acetic acid Synonym
- NSC 7605 Synonym
- 86: PN: WO2006125227 FIGURE: 1 claimed protein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.10 g/mol | CAS Common Chemistry |
| 117.10399999999998 g/mol | RDKit | |
| 117.104 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aceturic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Acetylglycine | CAS Common Chemistry |
| Aceturic acid | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.047399999999999776 | RDKit |
| 0.0474 | RDKit | |
| Molar Refractivity | 28.24059999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 117.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 117.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7NO3.
