1.0 2016-10-03 18:22:21 UTC 2020-04-22 15:45:47 UTC BMDB0011655 BMDB11655 2-(3-Carboxy-3-aminopropyl)-L-histidine 2-(3-Carboxy-3-aminopropyl)-L-histidine 2-(3-amino-3-Carboxypropyl)-L-histidine 2-amino-4-[[4-(2-amino-2-Carboxy-ethyl)-1H-imidazol-2-yl]] butanoate 2-amino-4-[[4-(2-amino-2-Carboxy-ethyl)-1H-imidazol-2-yl]] butanoic acid C10H16N4O4 256.2584 256.11715502 2-amino-4-{5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}butanoic acid 2-amino-4-{4-[(2S)-2-amino-2-carboxyethyl]-3H-imidazol-2-yl}butanoic acid NC(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 CJCSNWWKPUXVRD-MLWJPKLSSA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine and derivatives Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives L-alpha-amino acids Monoalkylamines Organic oxides Organopnictogen compounds Alpha-amino acid Amine Amino acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative L-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Aromatic heteromonocyclic compounds L-histidine derivative non-proteinogenic L-alpha-amino acid Solid logp -4.08 ALOGPS logs -1.47 ALOGPS logp -6.5 ChemAxon pka_strongest_acidic 1.63 ChemAxon pka_strongest_basic 9.78 ChemAxon iupac 2-amino-4-{5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl}butanoic acid ChemAxon average_mass 256.2584 ChemAxon mono_mass 256.11715502 ChemAxon smiles NC(CCC1=NC=C(C[C@H](N)C(O)=O)N1)C(O)=O ChemAxon formula C10H16N4O4 ChemAxon inchi InChI=1S/C10H16N4O4/c11-6(9(15)16)1-2-8-13-4-5(14-8)3-7(12)10(17)18/h4,6-7H,1-3,11-12H2,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 ChemAxon inchikey CJCSNWWKPUXVRD-MLWJPKLSSA-N ChemAxon polar_surface_area 155.32 ChemAxon refractivity 61.14 ChemAxon polarizability 25.54 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 7 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 2383 Specdb::CMs 39746 Specdb::CMs 150829 Specdb::NmrOneD 93852 Specdb::NmrOneD 93853 Specdb::NmrOneD 93854 Specdb::NmrOneD 93855 Specdb::NmrOneD 93856 Specdb::NmrOneD 93857 Specdb::NmrOneD 93858 Specdb::NmrOneD 93859 Specdb::NmrOneD 93860 Specdb::NmrOneD 93861 Specdb::NmrOneD 93862 Specdb::NmrOneD 93863 Specdb::NmrOneD 93864 Specdb::NmrOneD 93865 Specdb::NmrOneD 93866 Specdb::NmrOneD 93867 Specdb::NmrOneD 93868 Specdb::NmrOneD 93869 Specdb::NmrOneD 93870 Specdb::NmrOneD 93871 Specdb::MsMs 178053 Specdb::MsMs 178054 Specdb::MsMs 178055 Specdb::MsMs 180366 Specdb::MsMs 180367 Specdb::MsMs 180368 Specdb::MsMs 2449966 Specdb::MsMs 2449967 Specdb::MsMs 2449968 Specdb::MsMs 2486316 Specdb::MsMs 2486317 Specdb::MsMs 2486318 FDB028346 389308 17144 440342 C04441 2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE