AG00I8U5

491878-06-9 | 1-Pyrrolidinecarboxylic acid,4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2S,4S)-

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CAS Number	491878-06-9
Catalog Number	AG00I8U5(AGN-PC-0S26YX)
Chemical Name	1-Pyrrolidinecarboxylic acid,4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2S,4S)-
EC Number	610-446-3
IUPAC Name	(4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate
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
InChI Key	JECWBBGYVBPHIH-IRXDYDNUSA-N
MDL Number	MFCD14635210
Molecular Formula	C20H28N4O9S2
Molecular Weight	532.5877
SMILES	O=C(N1[C@H](CN(C(OC(C)(C)C)=O)S(=O)(N)=O)CC(SC(C)=O)C1)OCC2=CC=C([N+]([O-])=O)C=C2
Synonyms	491878-06-9, Doripenem side-chain, 4-Nitrobenzyl (2S,4S)-4-acetylthio-2-[[N-sulfamoyl-N-(tert-butoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate, Doripenem side chain, (2S,4S)-4-Nitrobenzyl 4-(acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)pyrrolidine-1-carboxylate, Acs-pnz-pyrrolidyl-(boc)-NSO2NH2, yrrolidine-1-carboxylate, SCHEMBL194976, DTXSID50659603, C20H28N4O9S2, CN0026, MFCD14635210, ZINC91302265, AKOS015895484, KS-5275, RL03808, AC-22271, AN-28052, BR-49160, SC-45288, AX8112624, ST2402274, FT-0652014, S-2294, 878A069, I06-1122, Q-101439, N-(tert-Butoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate, 4-nitrobenzyl (2S,4S)-4-(acetylthio)-2-(((tert-butoxycarbonyl)(sulfamoyl)amino)methyl)p, (2S,4S)-4-Acetylsulfanyl-2-(N-sulfamoyl-tert-butoxycarboxamidomethyl)pyrrolidine-1-carboxylic acid=4-nitrobenzyl, (4-nitrophenyl)methyl (2S,4S)-4-(acetylsulfanyl)-2-({[(tert-butoxy)carbonyl](sulfamoyl)amino}methyl)pyrrolidine-1-carboxylate, (4-Nitrophenyl)methyl (2S,4S)-4-(acetylsulfanyl)-2-{[(tert-butoxycarbonyl)(sulfamoyl)amino]methyl}pyrrolidine-1-carboxylate, (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[(2-methylpropan-2-yl)oxycarbonyl-sulfamoylamino]methyl]pyrrolidine-1-carboxylate, (4-nitrophenyl)methyl (2S,4S)-4-acetylsulfanyl-2-[[tert-butoxycarbonyl(sulfamoyl)amino]methyl]pyrrolidine-1-carboxylate, 4-Nitrobenzyl (2S,4S)-4-acetylthio-2-[[N-sulfaMoyl-N-(tert-butoxycarbonyl)aMino]Methyl]pyrrolidine-1-carboxylate(doripenem sidechain), ASPC, ACS-PNZ-PYRROLIDYL- -NSO2NH2, ACN-048344, (2S.4S)-2-[N-tert-butoxycarbonyl-Sulfamoylamino methyl]-4-mecaptopyrrolidine-1-Nitrobenzyl-Carboxylate?, 1-Pyrrolidinecarboxylic acid, 4-(acetylthio)-2-[[(aminosulfonyl)[(1,1-dimethylethoxy)carbonyl]amino]methyl]-, (4-nitrophenyl)methyl ester, (2S,4S)-,

Complexity	903
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	532.13g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	532.583g/mol
Monoisotopic Mass	532.13g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	216A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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