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Molecule
Selenocysteine
CAS: 10236-58-5 · C3H7NO2Se
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10236-58-5
- Molecular Formula
- C3H7NO2Se
- Molecular Mass
- 168.054 g/mol
Identifiers
CAS Registry Number
10236-58-5
SMILES
N[C@@H](C[SeH])C(=O)O
InChI Key
ZKZBPNGNEQAJSX-REOHCLBHSA-N
InChI
InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Names and Synonyms
- Selenocysteine Common Name
- L-Alanine, 3-selenyl- Synonym
- 3-Selenyl-L-alanine Synonym
- L-Selenocysteine Synonym
- Seleno-L-cysteine Synonym
- 2: PN: CN110483619 PAGE: 2 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Selenocysteine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C[SeH] | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKZBPNGNEQAJSX-REOHCLBHSA-N | CAS Common Chemistry |
| Name | L-Selenocysteine | CAS Common Chemistry |
| Molecular Mass | 168.054 g/mol | RDKit |
| 168.964199764 g/mol | RDKit | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | -1.2826000000000002 | RDKit |
| -1.2826 | RDKit | |
| Molar Refractivity | 27.567199999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 168.05 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 168.05 g/mol. Edit any field — others recompute live.
