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Molecule
N,N′-Diacetyl-L-Cystine
CAS: 5545-17-5 · C10H16N2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5545-17-5
- Molecular Formula
- C10H16N2O6S2
- Molecular Mass
- 324.38 g/mol
Identifiers
CAS Registry Number
5545-17-5
SMILES
CC(O)=N[C@@H](CSSC[C@H](N=C(C)O)C(=O)O)C(=O)O
InChI Key
YTPQSLLEROSACP-YUMQZZPRSA-N
InChI
InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1
Names and Synonyms
- N,N′-Diacetyl-L-Cystine Systematic Name
- L-Cystine, N,N′-diacetyl- Synonym
- Cystine, N,N′-diacetyl-, L- Synonym
- Cystine, N,N′-diacetyl- Synonym
- N,N′-Diacetyl-L-cystine Synonym
- N,N′-Diacetylcystine Synonym
- NSC 203780 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.38 g/mol | CAS Common Chemistry |
| 324.38000000000005 g/mol | RDKit | |
| 324.366 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(NC(=O)C)CSSCC(NC(=O)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YTPQSLLEROSACP-YUMQZZPRSA-N | CAS Common Chemistry |
| Melting Point | 273-275 °C | CAS Common Chemistry |
| Name | N,N′-Diacetyl-L-cystine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 139.78 Ų | RDKit |
| LogP | 1.2270000000000003 | RDKit |
| 1.227 | RDKit | |
| Molar Refractivity | 79.23920000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 324.04497823199995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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.
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MW = 324.38 g/mol. Edit any field — others recompute live.
