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3-Benzo[1,3]dioxol-5-yl-3-(2-tert-butoxycarbonylamino-4-methylsulfanyl- butyrylamino)- propionic acid methyl ester

View entire compound with spectra: 1 NMR

3-Benzo[1,3]dioxol-5-yl-3-(2-tert-butoxycarbonylamino-4-methylsulfanyl- butyrylamino)- propionic acid methyl ester
SpectraBase Compound ID BEpp8C8cgQA
InChI InChI=1S/C21H30N2O7S/c1-21(2,3)30-20(26)23-14(8-9-31-5)19(25)22-15(11-18(24)27-4)13-6-7-16-17(10-13)29-12-28-16/h6-7,10,14-15H,8-9,11-12H2,1-5H3,(H,22,25)(H,23,26)
InChIKey JLCRORTWTDEBQH-UHFFFAOYSA-N
Mol Weight 454.54 g/mol
Molecular Formula C21H30N2O7S
Exact Mass 454.177372 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1DK7sXNlenS
Name 3-Benzo[1,3]dioxol-5-yl-3-(2-tert-butoxycarbonylamino-4-methylsulfanyl- butyrylamino)- propionic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 454.177372481 u
Formula C21H30N2O7S
InChI InChI=1S/C21H30N2O7S/c1-21(2,3)30-20(26)23-14(8-9-31-5)19(25)22-15(11-18(24)27-4)13-6-7-16-17(10-13)29-12-28-16/h6-7,10,14-15H,8-9,11-12H2,1-5H3,(H,22,25)(H,23,26)
InChIKey JLCRORTWTDEBQH-UHFFFAOYSA-N
Molecular Weight 454.538 g/mol
SMILES C(NC(C(NC(CC(=O)OC)C1=CC=2OCOC2C=C1)=O)CCSC)(OC(C)(C)C)=O