For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHYLSULFANYL)-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID

View entire compound with spectra: 1 NMR

4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHYLSULFANYL)-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
SpectraBase Compound ID 92LSVsRae21
InChI InChI=1S/C21H29ClN4O5S/c1-14(27)23-17(21(30)31)13-32-11-10-26(9-8-22)15-6-7-18-16(12-15)24-19(25(18)2)4-3-5-20(28)29/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKey RMIJIJQISVRNOT-KRWDZBQOSA-N
Mol Weight 485.0 g/mol
Molecular Formula C21H29ClN4O5S
Exact Mass 484.154719 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID KmuRyP71JVe
Name 4-[5-[[2-(2-ACETYLAMINO-2-CARBOXYETHYLSULFANYL)-ETHYL]-(2-CHLOROETHYL)-AMINO]-1-METHYL-1H-BENZOIMIDAZOL-2-YL]-BUTANOIC-ACID
Compound Number 9
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C21H29ClN4O5S
InChI InChI=1S/C21H29ClN4O5S/c1-14(27)23-17(21(30)31)13-32-11-10-26(9-8-22)15-6-7-18-16(12-15)24-19(25(18)2)4-3-5-20(28)29/h6-7,12,17H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)/t17-/m0/s1
InChIKey RMIJIJQISVRNOT-KRWDZBQOSA-N
Literature Reference Author J.TEICHERT,R.SOHR,L.HENNIG,F.BAUMANN,K.SCHOPPMEYER,U.PATZAK, R.PREISS
Literature Reference Citation DRUG.MET.DISP.,37,292(2009)
Literature Reference DOI 10.1124/dmd.108.022855
Molecular Weight 484.998 g/mol
Source File Reference UWLU74101