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Molecule
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
Identifiers
CAS Registry Number
15985-39-4
SMILES
CS(=N)(=O)CC[C@H](N)C(=O)O
InChI Key
SXTAYKAGBXMACB-DPVSGNNYSA-N
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
Names and Synonyms
- Methionine Sulfoximine Synonym
- Butanoic acid, 2-amino-4-(S-methylsulfonimidoyl)-, (2S)- Synonym
- Sulfoximine, S-(3-amino-3-carboxypropyl)-S-methyl-, L-(±)- Synonym
- (2S)-2-Amino-4-(S-methylsulfonimidoyl)butanoic acid Synonym
- L-Methionine sulfoximine Synonym
- L-Methionine dl-sulfoximine Synonym
- Methionine-dl-sulfoximine Synonym
- L-Methionine (SR)-sulfoximine Synonym
- L-Methionine-DL-sulfoximine Synonym
- Glabrin (acyclic amino acid) Synonym
- Glabrin Synonym
- MSX (L-Methionine sulfoximine) Synonym
- (2S)-2-Amino-4-[imino(methyl)oxo-λ6-sulfanyl]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.23 g/mol | CAS Common Chemistry |
| 180.22899999999998 g/mol | RDKit | |
| 180.229 g/mol | RDKit | |
| 180.222 g/mol | chempirical lib | |
| 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 |
| 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 |
| -0.535 | RDKit | |
| Molar Refractivity | 41.8813 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 180.056863244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 = 180.23 g/mol. Edit any field — others recompute live.
