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(-)-N-[(2'S,3'S)-2'-phenyllthio-3'-hydroxyhexyl]-(R)-alanine tert-butyl ester

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(-)-N-[(2'S,3'S)-2'-phenyllthio-3'-hydroxyhexyl]-(R)-alanine tert-butyl ester
SpectraBase Compound ID Pugd9Dtl0P
InChI InChI=1S/C19H31NO3S/c1-6-10-16(21)17(24-15-11-8-7-9-12-15)13-20-14(2)18(22)23-19(3,4)5/h7-9,11-12,14,16-17,20-21H,6,10,13H2,1-5H3/t14-,16+,17+/m1/s1
InChIKey CXFOITQUIRRDFG-PVAVHDDUSA-N
Mol Weight 353.52 g/mol
Molecular Formula C19H31NO3S
Exact Mass 353.202465 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ptk17I8vhJ
Name (-)-N-[(2'S,3'S)-2'-phenyllthio-3'-hydroxyhexyl]-(R)-alanine tert-butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 353.202465033 u
Formula C19H31NO3S
InChI InChI=1S/C19H31NO3S/c1-6-10-16(21)17(24-15-11-8-7-9-12-15)13-20-14(2)18(22)23-19(3,4)5/h7-9,11-12,14,16-17,20-21H,6,10,13H2,1-5H3/t14-,16+,17+/m1/s1
InChIKey CXFOITQUIRRDFG-PVAVHDDUSA-N
Molecular Weight 353.521 g/mol
SMILES C(OC(C)(C)C)(=O)[C@](NC[C@](SC1=CC=CC=C1)([C@@](O)(CCC)[H])[H])(C)[H]