1.0 2016-09-30 23:06:39 UTC 2020-04-22 15:12:55 UTC BMDB0003933 BMDB03933 Pentosidine C17H26N6O4 378.4261 378.20155335 (2S)-2-amino-6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)hexanoic acid pentosidine 124505-87-9 N[C@@H](CCCCN1C=CC=C2N=C(NCCC[C@H](N)C(O)=O)N=C12)C(O)=O InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1 AYEKKSTZQYEZPU-RYUDHWBXSA-N belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues L-alpha-amino acids Amino acids Amino fatty acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Heterocyclic fatty acids Hydrocarbon derivatives Imidazoles Imidazopyridines Medium-chain fatty acids Monoalkylamines Organic oxides Organopnictogen compounds Pyridines and derivatives Amine Amino acid Amino fatty acid Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Fatty acid Fatty acyl Heteroaromatic compound Heterocyclic fatty acid Hydrocarbon derivative Imidazole Imidazopyridine L-alpha-amino acid Medium-chain fatty acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Pyridine Aromatic heteropolycyclic compounds imidazopyridine non-proteinogenic L-alpha-amino acid Solid logp -3.73 ALOGPS logs -3.34 ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 1.51 ChemAxon pka_strongest_basic 9.83 ChemAxon iupac (2S)-2-amino-6-(2-{[(4S)-4-amino-4-carboxybutyl]amino}-4H-imidazo[4,5-b]pyridin-4-yl)hexanoic acid ChemAxon average_mass 378.4261 ChemAxon mono_mass 378.20155335 ChemAxon smiles N[C@@H](CCCCN1C=CC=C2N=C(NCCC[C@H](N)C(O)=O)N=C12)C(O)=O ChemAxon formula C17H26N6O4 ChemAxon inchi InChI=1S/C17H26N6O4/c18-11(15(24)25)5-1-2-9-23-10-4-7-13-14(23)22-17(21-13)20-8-3-6-12(19)16(26)27/h4,7,10-12H,1-3,5-6,8-9,18-19H2,(H,20,21)(H,24,25)(H,26,27)/t11-,12-/m0/s1 ChemAxon inchikey AYEKKSTZQYEZPU-RYUDHWBXSA-N ChemAxon polar_surface_area 169.38 ChemAxon refractivity 99.61 ChemAxon polarizability 40.55 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 34962 Specdb::NmrOneD 34963 Specdb::NmrOneD 34964 Specdb::NmrOneD 34965 Specdb::NmrOneD 34966 Specdb::NmrOneD 34967 Specdb::NmrOneD 34968 Specdb::NmrOneD 34969 Specdb::NmrOneD 34970 Specdb::NmrOneD 34971 Specdb::NmrOneD 34972 Specdb::NmrOneD 34973 Specdb::NmrOneD 34974 Specdb::NmrOneD 34975 Specdb::NmrOneD 34976 Specdb::NmrOneD 34977 Specdb::NmrOneD 34978 Specdb::NmrOneD 34979 Specdb::NmrOneD 34980 Specdb::NmrOneD 34981 Specdb::MsMs 87852 Specdb::MsMs 87853 Specdb::MsMs 87854 Specdb::MsMs 150453 Specdb::MsMs 150454 Specdb::MsMs 150455 Specdb::MsMs 2769359 Specdb::MsMs 2769360 Specdb::MsMs 2769361 Specdb::MsMs 2912945 Specdb::MsMs 2912946 Specdb::MsMs 2912947 Specdb::CMs 15413 Specdb::CMs 38674 Specdb::CMs 136739 Specdb::CMs 144473 FDB023252 106787 119593 59951 Pentosidine