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N-Formylmethionine
CAS: 4289-98-9 | C6H11NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4289-98-9
Molecular Formula:
C6H11NO3S
Molecular Mass:
177.23 g/mol
Names and Synonyms:
N-Formylmethionine
L-Methionine, N-formyl-
Methionine, N-formyl-, L-
N-Formyl-L-methionine
N-Formylmethionine
Formylmethionine
L-N-Formylmethionine
Formyl-L-methionine
L-Formylmethionine
NSC 334322
(2S)-2-Formamido-4-(methylsulfanyl)butanoic acid
Identifiers:
SMILES:
CSCC[C@H](N=CO)C(=O)O
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)/t5-/m0/s1
Key Properties
Melting Point
100.0-101.5 °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 | 177.23 g/mol | CAS Common Chemistry |
| 177.225 g/mol | RDKit | |
| 177.045964212 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Formylmethionine | CAS Common Chemistry |
| 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)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PYUSHNKNPOHWEZ-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 100.0-101.5 °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 |
| Molar Refractivity | 45.54360000000002 | RDKit |
