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N-Acetylmethionine
CAS: 1115-47-5 | C7H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1115-47-5
Molecular Formula:
C7H13NO3S
Molecular Mass:
191.25 g/mol
Names and Synonyms:
N-Acetylmethionine
Methionine, N-acetyl-
Methionine, N-acetyl-, DL-
DL-Methionine, N-acetyl-
N-Acetylmethionine
N-Acetyl-DL-methionine
Acetyl-DL-methionine
DL-N-acetylmethionine
NSC 7633
2-Acetylamino-4-methylsulfanyl-butyric acid
2-Acetamido-4-(methylsulfanyl)butanoic acid
2-Acetamido-4-methylsulfanylbutanoic acid
Identifiers:
SMILES:
CSCCC(N=C(C)O)C(=O)O
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)
Key Properties
Melting Point
111-113 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.25 g/mol | CAS Common Chemistry |
| 191.25199999999998 g/mol | RDKit | |
| 191.061614276 g/mol | RDKit | |
| 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 | RDKit |
