(4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate

C20H28N4O9S2CAS 491878-06-9532.58 g/mol

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OSNOOSH2NOONOON+OO−
CarbamateNitroSulfide

Properties

Molecular formula
C20H28N4O9S2
Molar mass
532.58 g/mol
Exact mass
532.1298 Da
logP
2.39Crippen estimate
Polar surface area
179.4 Ų
H-bond donors / acceptors
1 / 10
Rotatable bonds
7
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS 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
InChIKey
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

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Names and synonyms

4 names
  • 1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2S,4S)-
  • 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
  • (4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-(((aminosulfonyl)((1,1-dimethylethoxy)carbonyl)amino)methyl)-1-pyrrolidinecarboxylate

Work with (4-Nitrophenyl)methyl (2S,4S)-4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-1-pyrrolidinecarboxylate

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Similar compounds

(2S,4S)-2-(Dimethylaminocarbonyl)-4-mercapto-1-(p-nitrobenzyloxycarbonyl)-1-pyrrolidine96034-64-941 % similar Protected meropenem96036-02-139 % similar p-Nitrobenzylacetate619-90-937 % similar 2-(4-Nitrophenyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate3304-59-435 % similar (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-335 % similar 3-((2S,4S)-4-Mercapto-1-(((4-nitrobenzyl)oxy)carbonyl)pyrrolidine-2-carboxamido)benzoic acid202467-69-434 % similar 4-Nitrobenzyl 2-diazoacetoacetate82551-63-134 % similar N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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