Back to Search
N,N′-Diacetyl-L-Cystine
CAS: 5545-17-5 | C10H16N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5545-17-5
Molecular Formula:
C10H16N2O6S2
Molecular Mass:
324.38 g/mol
Names and Synonyms:
N,N′-Diacetyl-L-Cystine
L-Cystine, N,N′-diacetyl-
Cystine, N,N′-diacetyl-, L-
Cystine, N,N′-diacetyl-
N,N′-Diacetyl-L-cystine
N,N′-Diacetylcystine
NSC 203780
Identifiers:
SMILES:
CC(O)=N[C@@H](CSSC[C@H](N=C(C)O)C(=O)O)C(=O)O
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
Key Properties
Melting Point
273-275 °C
CAS Common Chemistry
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 | 324.38 g/mol | CAS Common Chemistry |
| 324.38000000000005 g/mol | RDKit | |
| 324.04497823199995 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 79.23920000000004 | RDKit |
