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Molecule
Methylselenocysteine
CAS: 26046-90-2 · C4H9NO2Se
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26046-90-2
- Molecular Formula
- C4H9NO2Se
- Molecular Mass
- 182.08099999999996 g/mol
Identifiers
CAS Registry Number
26046-90-2
SMILES
C[Se]C[C@H](N)C(=O)O
InChI Key
XDSSPSLGNGIIHP-VKHMYHEASA-N
InChI
InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Names and Synonyms
- Methylselenocysteine Synonym
- L-Alanine, 3-(methylseleno)- Synonym
- Alanine, 3-(methylselenyl)-, L- Synonym
- 3-(Methylseleno)-L-alanine Synonym
- Se-Methylselenocysteine Synonym
- Methylseleno-L-cysteine Synonym
- Methylselenocysteine Synonym
- Selenomethyl selenocysteine Synonym
- (2R)-2-Azaniumyl-3-methylselanylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylselenocysteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C[Se]C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N | CAS Common Chemistry |
| Name | Methylselenocysteine | CAS Common Chemistry |
| Molecular Mass | 182.08099999999996 g/mol | RDKit |
| 182.979849828 g/mol | RDKit | |
| 182.081 g/mol | RDKit | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -0.4311000000000003 | RDKit |
| -0.4311 | RDKit | |
| Molar Refractivity | 32.036199999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 182.08 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
100
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40
20
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| Shift (ppm) | DEPT | Assignment |
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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 = 182.08 g/mol. Edit any field — others recompute live.
