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Molecule
Selenocystine
CAS: 29621-88-3 · C6H12N2O4Se2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29621-88-3
- Molecular Formula
- C6H12N2O4Se2
- Molecular Mass
- 334.09200000000004 g/mol
Identifiers
CAS Registry Number
29621-88-3
SMILES
N[C@@H](C[Se][Se]C[C@H](N)C(=O)O)C(=O)O
InChI Key
JULROCUWKLNBSN-IMJSIDKUSA-N
InChI
InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1
Names and Synonyms
- Selenocystine Synonym
- L-Alanine, 3,3′-diselenobis- Synonym
- Alanine, 3,3′-diselenodi-, L- Synonym
- 3,3′-Diselenobis[L-alanine] Synonym
- L-Selenocystine Synonym
- Selenocystine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Wikipedia Url | https://en.wikipedia.org/wiki/Selenocystine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)C[Se][Se]CC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JULROCUWKLNBSN-IMJSIDKUSA-N | CAS Common Chemistry |
| Melting Point | 222 °C (decomp) | CAS Common Chemistry |
| Name | L-Selenocystine | CAS Common Chemistry |
| Molecular Mass | 334.09200000000004 g/mol | RDKit |
| 335.9127494639999 g/mol | RDKit | |
| 334.092 g/mol | RDKit | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -2.0298 | RDKit |
| Molar Refractivity | 52.3444 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 334.09 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 334.09 g/mol. Edit any field — others recompute live.
