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Djenkolic Acid
CAS: 498-59-9 | C7H14N2O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
498-59-9
Molecular Formula:
C7H14N2O4S2
Molecular Mass:
254.33 g/mol
Names and Synonyms:
Djenkolic Acid
L-Cysteine, S,S′-methylenebis-
Alanine, 3,3′-(methylenedithio)di-, L-
Djenkolic acid
Alanine, 3,3′-(methylenedithio)di-
S,S′-Methylenebis[L-cysteine]
3,3′-Methylenedithiobis(2-aminopropanoic acid)
β,β′-Methylenedithiodialanine
L-Djenkolic acid
NSC 76076
Identifiers:
SMILES:
N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O
InChI:
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
Key Properties
Melting Point
325 °C (decomp)
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 | 254.33 g/mol | CAS Common Chemistry |
| 254.33299999999997 g/mol | RDKit | |
| 254.039498928 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Djenkolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CSCSCC(N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JMQMNWIBUCGUDO-WHFBIAKZSA-N | CAS Common Chemistry |
| Melting Point | 325 °C (decomp) | CAS Common Chemistry |
| Name | Djenkolic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -0.7658999999999989 | RDKit |
| Molar Refractivity | 61.0054 | RDKit |
