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Methionine Sulfoximine
CAS: 15985-39-4 | C5H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15985-39-4
Molecular Formula:
C5H12N2O3S
Molecular Mass:
180.23 g/mol
Names and Synonyms:
Methionine Sulfoximine
Butanoic acid, 2-amino-4-(S-methylsulfonimidoyl)-, (2S)-
Sulfoximine, S-(3-amino-3-carboxypropyl)-S-methyl-, L-(±)-
(2S)-2-Amino-4-(S-methylsulfonimidoyl)butanoic acid
L-Methionine sulfoximine
L-Methionine dl-sulfoximine
Methionine-dl-sulfoximine
L-Methionine (SR)-sulfoximine
L-Methionine-DL-sulfoximine
Glabrin (acyclic amino acid)
Glabrin
MSX (L-Methionine sulfoximine)
(2S)-2-Amino-4-[imino(methyl)oxo-λ6-sulfanyl]butanoic acid
Identifiers:
SMILES:
CS(=N)(=O)CC[C@H](N)C(=O)O
InChI:
InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/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 | 180.23 g/mol | CAS Common Chemistry |
| 180.22899999999998 g/mol | RDKit | |
| 180.056863244 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methionine_sulfoximine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCS(=O)(=N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXTAYKAGBXMACB-DPVSGNNYSA-N | CAS Common Chemistry |
| Name | L-Methionine-DL-sulfoximine | CAS Common Chemistry |
| Methionine sulfoximine | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.24 Ų | RDKit |
| LogP | -0.5350299999999992 | RDKit |
| Molar Refractivity | 41.8813 | RDKit |
