Methyl (2-acetamido-3-(benzo[D][1,3]dioxol-5-yl)propanoyl)alaninate (isomer 1)

SpectraBase Compound ID	7TNXrKlOqo5
InChI	InChI=1S/C16H20N2O6/c1-9(16(21)22-3)17-15(20)12(18-10(2)19)6-11-4-5-13-14(7-11)24-8-23-13/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey	JNXYAMFIIZRBNJ-UHFFFAOYSA-N Google Search
Mol Weight	336.34 g/mol
Molecular Formula	C16H20N2O6
Exact Mass	336.132136 g/mol

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SpectraBase Spectrum ID	7A2qInB9xFg
Name	Methyl (2-acetamido-3-(benzo[D][1,3]dioxol-5-yl)propanoyl)alaninate (isomer 1)
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	336.132136366 u
Formula	C16H20N2O6
InChI	InChI=1S/C16H20N2O6/c1-9(16(21)22-3)17-15(20)12(18-10(2)19)6-11-4-5-13-14(7-11)24-8-23-13/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey	JNXYAMFIIZRBNJ-UHFFFAOYSA-N
Molecular Weight	336.344 g/mol
SMILES	C(C(NC(C(CC1=CC=C2OCOC2=C1)NC(C)=O)=O)C)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.961125