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Molecule
N-Formylmethionine
CAS: 4309-82-4 · C6H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4309-82-4
- Molecular Formula
- C6H11NO3S
- Molecular Mass
- 177.23 g/mol
Identifiers
CAS Registry Number
4309-82-4
SMILES
CSCCC(N=CO)C(=O)O
InChI Key
PYUSHNKNPOHWEZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)
Names and Synonyms
- N-Formylmethionine Synonym
- Methionine, N-formyl- Synonym
- Methionine, N-formyl-, DL- Synonym
- N-Formylmethionine Synonym
- N-Formyl-DL-methionine Synonym
- NSC 206506 Synonym
- 2-Formamido-4-(methylsulfanyl)butanoic acid Synonym
- 2-Formamido-4-methylsulfanylbutanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.23 g/mol | CAS Common Chemistry |
| 177.225 g/mol | RDKit | |
| 177.218 g/mol | chempirical lib | |
| Canonical SMILES | O=CNC(C(=O)O)CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PYUSHNKNPOHWEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99-100 °C | CAS Common Chemistry |
| Name | N-Formylmethionine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 0.7789999999999999 | RDKit |
| 0.779 | RDKit | |
| Molar Refractivity | 45.54360000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 177.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 177.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NO3S.
