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Molecule
N-Acetylmethionine
CAS: 1115-47-5 · C7H13NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1115-47-5
- Molecular Formula
- C7H13NO3S
- Molecular Mass
- 191.25 g/mol
Identifiers
CAS Registry Number
1115-47-5
SMILES
CSCCC(N=C(C)O)C(=O)O
InChI Key
XUYPXLNMDZIRQH-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)
Names and Synonyms
- N-Acetylmethionine Common Name
- Methionine, N-acetyl- Synonym
- Methionine, N-acetyl-, DL- Synonym
- DL-Methionine, N-acetyl- Synonym
- N-Acetylmethionine Synonym
- N-Acetyl-DL-methionine Synonym
- Acetyl-DL-methionine Synonym
- DL-N-acetylmethionine Synonym
- NSC 7633 Synonym
- 2-Acetylamino-4-methylsulfanyl-butyric acid Synonym
- 2-Acetamido-4-(methylsulfanyl)butanoic acid Synonym
- 2-Acetamido-4-methylsulfanylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.25 g/mol | CAS Common Chemistry |
| 191.25199999999998 g/mol | RDKit | |
| 191.252 g/mol | RDKit | |
| 191.245 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-113 °C | CAS Common Chemistry |
| Name | N-Acetylmethionine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.1691 | RDKit |
| Molar Refractivity | 50.160600000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 191.061614276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 191.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13NO3S.
