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Molecule
(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
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Basic Information
- CAS Registry Number
- 491878-06-9
- Molecular Formula
- C20H28N4O9S2
- Molecular Mass
- 532.60 g/mol
Identifiers
CAS Registry Number
491878-06-9
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 Key
JECWBBGYVBPHIH-IRXDYDNUSA-N
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
Names and Synonyms
- (4-Nitrophenyl)Methyl (2S,4S)-4-(Acetylthio)-2-[[(Aminosulfonyl)[(1,1-Dimethylethoxy)Carbonyl]Amino]Methyl]-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2S,4S)- Synonym
- (4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate Synonym
- 4-Nitrobenzyl (2S,4S)-4-acetylthio-2-[[N-sulfamoyl-N-(tert-butoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate Synonym
- (2S,4S)-4-(Acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylic acid 4-nitrobenzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.60 g/mol | CAS Common Chemistry |
| 532.5970000000002 g/mol | RDKit | |
| 532.597 g/mol | RDKit | |
| 532.583 g/mol | chempirical lib | |
| 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 |
| 179.45 Ų | RDKit | |
| LogP | 2.3946000000000005 | RDKit |
| 2.3946 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 126.49960000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 532.129770476 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 532.60 g/mol. Edit any field — others recompute live.
