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Record Information
Version	2.0
Creation Date	2012-10-10 12:15:13 -0600
Update Date	2015-06-03 17:25:53 -0600
Secondary Accession Numbers	ECMDB23080
Identification
Name:	D-Ala-D-Ala
Description	D-Ala-D-Ala is a dipeptide composed of two D-alanine residues. It is assembled via the enzyme D-alanine--D-alanine ligase B. D-Ala-D-Ala is a critical component to cell wall (peptidoglycan) biogenesis in E. coli.
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xac7ecce4> Close
Synonyms:	(D-Ala)2 D-Alanyl-D-alanine H-D-Ala-D-Ala-OH
Chemical Formula:	C6H12N2O3
Weight:	Average: 160.1711 Monoisotopic: 160.08479226
InChI Key:	DEFJQIDDEAULHB-UHFFFAOYSA-N
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)
CAS number:	Not Available
IUPAC Name:	(2R)-2-[(2R)-2-aminopropanamido]propanoic acid
Traditional IUPAC Name:	D-ala-D-ala
SMILES:	CC(N)C(O)=NC(C)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	N-acyl-alpha amino acids Alpha amino acid amides Alanine and derivatives Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
Substituents	Alpha-dipeptide N-acyl-alpha-amino acid N-acyl-alpha amino acid or derivatives Alpha-amino acid amide Alanine or derivatives Alpha-amino acid or derivatives Amino acid or derivatives Carboxamide group Secondary carboxylic acid amide Amino acid Monocarboxylic acid or derivatives Carboxylic acid Organooxygen compound Organonitrogen compound Organic oxide Organopnictogen compound Primary aliphatic amine Organic nitrogen compound Carbonyl group Primary amine Organic oxygen compound Hydrocarbon derivative Amine Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	dipeptide (CHEBI:16576 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 70.7 g/L ALOGPS logP -2.6 ALOGPS logP -3.4 ChemAxon logS -0.36 ALOGPS pKa (Strongest Acidic) 3.73 ChemAxon pKa (Strongest Basic) 8.39 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 92.42 Ų ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 37.79 m³·mol⁻¹ ChemAxon Polarizability 15.66 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:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-0f79-0900000000-5d9afc4a11f868ffd54e View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-014i-0900000000-8c6c90ec8315f93e4ad4 View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-0f79-0900000000-5d9afc4a11f868ffd54e View in MoNA GC-MS GC-MS Spectrum - GC-EI-TOF (Non-derivatized) splash10-014i-0900000000-8c6c90ec8315f93e4ad4 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-006x-9100000000-b16775fe354ea161228e View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-00r6-9400000000-b5b87eed7f3175b80e2e View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer LC-MS/MS LC-MS/MS Spectrum - LC-ESI-QTOF , positive splash10-03dl-6900000000-90b25f3c22007ea839b5 View in MoNA LC-MS/MS LC-MS/MS Spectrum - 35V, Negative splash10-0a4i-0900000000-bd7876a01b4ebfb8700f View in MoNA LC-MS/MS LC-MS/MS Spectrum - 35V, Positive splash10-0006-9000000000-8d6a984538d3c099b09f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0296-5900000000-799966b5c9620715d16a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9200000000-513a3e368e7c6334e54f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-006x-9000000000-0724d314ee5219f1c728 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0a4i-2900000000-b6d1f12edd1486d8cbb4 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-059i-9600000000-8635adeca87ba2d6a666 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-00du-9000000000-17647b2edc99cfa2d13b View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-052o-4900000000-aae09911d82d8cfafc1f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-000i-9100000000-fcc1d4e4f5652338825f View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9000000000-f5f0d3e84942d47714c6 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-9100000000-a9556cdd03ea097d9213 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0006-9000000000-2cbbf675159b82ddf5e8 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9000000000-ac3751498e9cf095d11f 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 16576 HMDB ID HMDB0003459 Pubchem Compound ID 601 Kegg ID C00993 ChemSpider ID 4573916 Wikipedia ID Not Available BioCyc ID Not Available