2.02012-10-10 12:15:13 -06002015-06-03 17:25:53 -0600ECMDB23080M2MDB003470D-Ala-D-AlaD-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.(D-Ala)2D-Alanyl-D-alanineH-D-Ala-D-Ala-OHC6H12N2O3160.1711160.08479226(2R)-2-[(2R)-2-aminopropanamido]propanoic acidD-ala-D-alaCC(N)C(O)=NC(C)C(O)=OInChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)DEFJQIDDEAULHB-UHFFFAOYSA-Nlogp-2.64logs-0.36solubility7.07e+01 g/llogp-3.4pka_strongest_acidic3.73pka_strongest_basic8.39iupac(2R)-2-[(2R)-2-aminopropanamido]propanoic acidaverage_mass160.1711mono_mass160.08479226smilesCC(N)C(O)=NC(C)C(O)=OformulaC6H12N2O3inchiInChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)inchikeyDEFJQIDDEAULHB-UHFFFAOYSA-Npolar_surface_area92.42refractivity37.79polarizability15.66rotatable_bond_count3acceptor_count4donor_count3physiological_charge0formal_charge0Specdb::CMs9705Specdb::CMs38608Specdb::CMs102679Specdb::CMs102680Specdb::CMs102681Specdb::CMs102682Specdb::CMs175152Specdb::NmrOneD22002Specdb::NmrOneD22003Specdb::NmrOneD22004Specdb::NmrOneD22005Specdb::NmrOneD22006Specdb::NmrOneD22007Specdb::NmrOneD22008Specdb::NmrOneD22009Specdb::NmrOneD22010Specdb::NmrOneD22011Specdb::NmrOneD22012Specdb::NmrOneD22013Specdb::NmrOneD22014Specdb::NmrOneD22015Specdb::NmrOneD22016Specdb::NmrOneD22017Specdb::NmrOneD22018Specdb::NmrOneD22019Specdb::NmrOneD22020Specdb::NmrOneD22021Specdb::MsMs28733Specdb::MsMs28734Specdb::MsMs28735Specdb::MsMs35291Specdb::MsMs35292Specdb::MsMs35293Specdb::MsMs448131Specdb::MsMs2231352Specdb::MsMs2232870Specdb::MsMs2671263Specdb::MsMs2671264Specdb::MsMs2671265Specdb::MsMs3010989Specdb::MsMs3010990Specdb::MsMs301099160116576