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(4-Nitrophenyl)Methyl (2S,4S)-4-(Acetylthio)-2-[[(Aminosulfonyl)[(1,1-Dimethylethoxy)Carbonyl]Amino]Methyl]-1-Pyrrolidinecarboxylate
CAS: 491878-06-9 | C20H28N4O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491878-06-9
Molecular Formula:
C20H28N4O9S2
Molecular Mass:
532.60 g/mol
Names and Synonyms:
(4-Nitrophenyl)Methyl (2S,4S)-4-(Acetylthio)-2-[[(Aminosulfonyl)[(1,1-Dimethylethoxy)Carbonyl]Amino]Methyl]-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2S,4S)-
(4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate
4-Nitrobenzyl (2S,4S)-4-acetylthio-2-[[N-sulfamoyl-N-(tert-butoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
(2S,4S)-4-(Acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylic acid 4-nitrobenzyl ester
Identifiers:
SMILES:
CC(=O)S[C@H]1C[C@@H](CN(C(=O)OC(C)(C)C)S(N)(=O)=O)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChI:
InChI=1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.60 g/mol | CAS Common Chemistry |
| 532.5970000000002 g/mol | RDKit | |
| 532.129770476 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1=CC=C(C=C1)N(=O)=O)N2CC(SC(=O)C)CC2CN(C(=O)OC(C)(C)C)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C20H28N4O9S2/c1-13(25)34-17-9-16(10-23(35(21,30)31)19(27)33-20(2,3)4)22(11-17)18(26)32-12-14-5-7-15(8-6-14)24(28)29/h5-8,16-17H,9-12H2,1-4H3,(H2,21,30,31)/t16-,17-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JECWBBGYVBPHIH-IRXDYDNUSA-N | CAS Common Chemistry |
| Name | (4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 179.44999999999996 Ų | RDKit |
| LogP | 2.3946000000000005 | RDKit |
| Molar Refractivity | 126.49960000000006 | RDKit |
