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3-[(1,1-Dimethylethyl)Dithio]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Alanine
CAS: 73724-43-3 | C22H25NO4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73724-43-3
Molecular Formula:
C22H25NO4S2
Molecular Mass:
431.58 g/mol
Names and Synonyms:
3-[(1,1-Dimethylethyl)Dithio]-N-[(9H-Fluoren-9-Ylmethoxy)Carbonyl]-L-Alanine
L-Alanine, 3-[(1,1-dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-
3-[(1,1-Dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine
N-α-Fmoc-S-t-butylthio-L-cysteine
(2R)-3-(tert-Butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Identifiers:
SMILES:
CC(C)(C)SSC[C@H](N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChI:
InChI=1S/C22H25NO4S2/c1-22(2,3)29-28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 431.58 g/mol | CAS Common Chemistry |
| 431.5790000000001 g/mol | RDKit | |
| 431.12250027999994 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CSSC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NO4S2/c1-22(2,3)29-28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDUMTHLUTJOUML-IBGZPJMESA-N | CAS Common Chemistry |
| Name | 3-[(1,1-Dimethylethyl)dithio]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 5.362600000000005 | RDKit |
| Molar Refractivity | 120.96260000000005 | RDKit |
