John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=DbHAgGGzHAE SpectraBase Spectrum ID=1JsVMAS1gSs

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L-Alanyl-L-alanine
SpectraBase Compound ID DbHAgGGzHAE
InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKey DEFJQIDDEAULHB-IMJSIDKUSA-N
Mol Weight 160.17 g/mol
Molecular Formula C6H12N2O3
Exact Mass 160.084792 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 1JsVMAS1gSs
Name Ala-Ala
Acquisition Mode SIMULTANEOUS
CAS Registry Number 1948-31-8
Comments 100 mM Ala-Ala - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate; Cytocide sodium azide; Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C6 H12 N2 O3
IUPAC Name (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid; (2S)-2-(alanylamino)propionic acid; (2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]propanoic acid
InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKey DEFJQIDDEAULHB-IMJSIDKUSA-N
PubChem Compound ID 5484352
SMILES CC(C(=O)NC(C)C(=O)O)N
Source File Reference bmse000403
SpectraBase Batch ID JBBsVnokAdO