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Record Information
Version	2.0
Creation Date	2012-07-30 14:55:05 -0600
Update Date	2015-06-03 17:20:59 -0600
Secondary Accession Numbers	ECMDB21242
Identification
Name:	L-Alanine-L-glutamate
Description	L-Alanine-L-glutamate is a dipeptide composed of alanine and glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa0067f98> Close
Synonyms:	Ala-glu Alanine-glutamate dipeptide Alanine-glutamic acid dipeptide Alanyl-L-glutamate Alanyl-L-glutamic acid L-alanine-L-glutamate L-Alanine-L-glutamic acid
Chemical Formula:	C8H13N2O5
Weight:	Average: 217.1992 Monoisotopic: 217.082446536
InChI Key:	VYZAGTDAHUIRQA-WHFBIAKZSA-M
InChI:	InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1
CAS number:	Not Available
IUPAC Name:	(4S)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxybutanoate
Traditional IUPAC Name:	(4S)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxybutanoate
SMILES:	[H][C@@](C)(N)C(O)=N[C@@]([H])(CCC([O-])=O)C(O)=O
Chemical Taxonomy
Description	belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Amino acids, peptides, and analogues
Direct Parent	Dipeptides
Alternative Parents	Glutamic acid and derivatives N-acyl-L-alpha-amino acids Alpha amino acid amides Alanine and derivatives Dicarboxylic acids and derivatives Fatty acids and conjugates Secondary carboxylic acid amides Amino acids Carboxylic acid salts Carboxylic acids Organic oxides Organic salts Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic anions
Substituents	Alpha-dipeptide Glutamic acid or derivatives N-acyl-alpha-amino acid N-acyl-alpha amino acid or derivatives N-acyl-l-alpha-amino acid Alpha-amino acid amide Alanine or derivatives Alpha-amino acid or derivatives Dicarboxylic acid or derivatives Fatty acid Amino acid or derivatives Carboxamide group Carboxylic acid salt Amino acid Secondary carboxylic acid amide Carboxylic acid Organooxygen compound Organonitrogen compound Amine Organic oxide Primary aliphatic amine Organopnictogen compound Organic oxygen compound Organic nitrogen compound Carbonyl group Primary amine Organic salt Hydrocarbon derivative Organic anion Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	peptide anion (CHEBI:61396 )
Physical Properties
State:	Not Available
Charge:	-2
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 11.7 g/L ALOGPS logP -3.1 ALOGPS logP -3.2 ChemAxon logS -1.3 ALOGPS pKa (Strongest Acidic) 3.58 ChemAxon pKa (Strongest Basic) 9.57 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 136.04 Ų ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 59.94 m³·mol⁻¹ ChemAxon Polarizability 20.27 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	L-Alanine-L-glutamate + Water > L-Alanine + L-Glutamate L-Alanyl-D-glutamate <> L-Alanine-L-glutamate
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-014i-2090000000-7c785bd03809c13953e8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9110000000-02737abc6d23cae13de3 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9100000000-4b2f85d956a4fd192b98 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-014i-1190000000-ab19bb69614d900386a0 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-014i-7290000000-6ceb7509f287b97356ab View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-05fr-9000000000-a7ebfca0baaa5806c21a View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 61396 HMDB ID Not Available Pubchem Compound ID 7006474 Kegg ID Not Available ChemSpider ID 5370726 Wikipedia ID Not Available BioCyc ID CPD0-1445 EcoCyc ID CPD0-1445

Enzymes

Transporters