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2-Amino-4-benzylpentanedioic acid

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

2-Amino-4-benzylpentanedioic acid
SpectraBase Compound ID J2NW4TL141y
InChI InChI=1S/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)
InChIKey ATCFYQUZTYQTJN-UHFFFAOYSA-N
Mol Weight 237.25 g/mol
Molecular Formula C12H15NO4
Exact Mass 237.100108 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID MauYAXfrbl
Name 2-Amino-4-benzylpentanedioic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 237.100107963 u
Formula C12H15NO4
InChI InChI=1S/C12H15NO4/c13-10(12(16)17)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,14,15)(H,16,17)
InChIKey ATCFYQUZTYQTJN-UHFFFAOYSA-N
Molecular Weight 237.255 g/mol
SMILES C(C(CC(C(=O)O)N)CC1=CC=CC=C1)(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.948574