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Methionine Sulfoxide
CAS: 3226-65-1 | C5H11NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3226-65-1
Molecular Formula:
C5H11NO3S
Molecular Mass:
165.21 g/mol
Names and Synonyms:
Methionine Sulfoxide
L-Methionine, S-oxide
Butyric acid, 2-amino-4-(methylsulfinyl)-, L-
Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2S)-
L-Methionine sulfoxide
Methionine sulfoxide
3: PN: WO2011158590 PAGE: 34 claimed protein
(2S)-2-Amino-4-(methylsulfinyl)butanoic acid
Identifiers:
SMILES:
CS(=O)CC[C@H](N)C(=O)O
InChI:
InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1
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 | 165.21 g/mol | CAS Common Chemistry |
| 165.21400000000003 g/mol | RDKit | |
| 165.045964212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CCS(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEFRNWWLZKMPFJ-YGVKFDHGSA-N | CAS Common Chemistry |
| Name | Methionine sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | -0.8330999999999991 | RDKit |
| Molar Refractivity | 39.1616 | RDKit |
