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Methylselenocysteine
CAS: 26046-90-2 | C4H9NO2Se
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26046-90-2
Molecular Formula:
C4H9NO2Se
Molecular Mass:
182.08 g/mol
Names and Synonyms:
Methylselenocysteine
L-Alanine, 3-(methylseleno)-
Alanine, 3-(methylselenyl)-, L-
3-(Methylseleno)-L-alanine
Se-Methylselenocysteine
Methylseleno-L-cysteine
Methylselenocysteine
Selenomethyl selenocysteine
(2R)-2-Azaniumyl-3-methylselanylpropanoate
Identifiers:
SMILES:
C[Se]C[C@H](N)C(=O)O
InChI:
InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/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 | 182.08 g/mol | CAS Common Chemistry |
| 182.08099999999996 g/mol | RDKit | |
| 182.979849828 g/mol | RDKit | |
| 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 |
| 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 |
| LogP | -0.4311000000000003 | RDKit |
| Molar Refractivity | 32.036199999999994 | RDKit |
