1.0 2010-04-08 22:10:45 UTC 2018-05-29 01:05:27 UTC FDB013493 (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine Isolated from beef broth C7H11N3O3 185.1805 185.080041233 2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid 2-[(1-methyl-4-oxo-5H-imidazol-2-yl)amino]propanoic acid 176698-63-8 CC(NC1=NC(=O)CN1C)C(O)=O InChI=1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11) SKIVBBIKOOPRPR-UHFFFAOYSA-N belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Alanine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds Azacyclic compounds Carbonyl compounds Carboximidamides Carboxylic acids Guanidines Hydrocarbon derivatives Imidazolinones Imidazolyl carboxylic acids and derivatives Monocarboxylic acids and derivatives N-acylimines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds 2-imidazoline Alanine or derivatives Aliphatic heteromonocyclic compound Azacycle Carbonyl group Carboximidamide Carboxylic acid Guanidine Hydrocarbon derivative Imidazolinone Imidazolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acylimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound logp -0.72 ALOGPS logs -1.38 ALOGPS solubility 7.65e+00 g/l ALOGPS logp -1.1 ChemAxon pka_strongest_acidic 3.94 ChemAxon pka_strongest_basic 1.62 ChemAxon iupac 2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid ChemAxon average_mass 185.1805 ChemAxon mono_mass 185.080041233 ChemAxon smiles CC(NC1=NC(=O)CN1C)C(O)=O ChemAxon formula C7H11N3O3 ChemAxon inchi InChI=1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11) ChemAxon inchikey SKIVBBIKOOPRPR-UHFFFAOYSA-N ChemAxon polar_surface_area 82 ChemAxon refractivity 43.67 ChemAxon polarizability 17.69 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17174 Specdb::CMs 44081 Specdb::CMs 173389 Specdb::MsIr 6742 Specdb::MsIr 6743 Specdb::MsIr 6744 Specdb::NmrOneD 128388 Specdb::NmrOneD 128389 Specdb::NmrOneD 128390 Specdb::NmrOneD 128391 Specdb::NmrOneD 128392 Specdb::NmrOneD 128393 Specdb::NmrOneD 128394 Specdb::NmrOneD 128395 Specdb::NmrOneD 128396 Specdb::NmrOneD 128397 Specdb::NmrOneD 128398 Specdb::NmrOneD 128399 Specdb::NmrOneD 128400 Specdb::NmrOneD 128401 Specdb::NmrOneD 128402 Specdb::NmrOneD 128403 Specdb::NmrOneD 128404 Specdb::NmrOneD 128405 Specdb::NmrOneD 128406 Specdb::NmrOneD 128407 Specdb::MsMs 61173 Specdb::MsMs 61174 Specdb::MsMs 61175 Specdb::MsMs 117657 Specdb::MsMs 117658 Specdb::MsMs 117659 Specdb::MsMs 2840337 Specdb::MsMs 2840338 Specdb::MsMs 2840339 Specdb::MsMs 2864736 Specdb::MsMs 2864737 Specdb::MsMs 2864738 HMDB34912 #<Reference:0x000055ce3338dd10>