1.0 2016-09-30 22:33:09 UTC 2020-05-11 19:29:08 UTC BMDB0000582 BMDB00582 3,5-Diiodothyronine 35-Diiodothyronine (3,5-Diiodo-4-(-p-hydroxyphenoxy)phenyl)-alanine 3',5'-Diiodothyronine 3,5-Diiodo-D-thyronine 3,5-Diiodo-DL-thryronine 3,5-Diiodo-DL-thyronine 3,5-Diiodo-L-thyronine 3,5-T2 4-(4-Hydroxyphenoxy)-3,5-diiodophenylalanine D-O-(4-Hydroxyphenyl)-3,5-diiodo-tyrosine Diiodo-L-thyronine Diiodothyronine DL-3,5-Diiodothyronine DL-Diiodothyronine L-3,5-Diiodothyronine L-O-(4-Hydroxyphenyl)-3,5-diiodo-tyrosine O-(4-Hydroxyphenyl)-3,5-diiodo-tyrosine 3,5-Diiodothyronine, (L)-isomer 3,5-Diiodothyronine, (DL)-isomer 2-Amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate 3,5-Diiodothyronine C15H13I2NO4 525.077 524.893394749 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid 3,5-diiodo-dl-thryronine 534-51-0 NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) ZHSOTLOTTDYIIK-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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 Phenylalanine and derivatives 1-hydroxy-2-unsubstituted benzenoids Alpha amino acids Amino acids Amphetamines and derivatives Aralkylamines Aryl iodides Carbonyl compounds Carboxylic acids Diarylethers Diphenylethers Hydrocarbon derivatives Iodobenzenes Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organoiodides Organopnictogen compounds Phenol ethers Phenoxy compounds Phenylpropanoic acids 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Alpha-amino acid Amine Amino acid Amphetamine or derivatives Aralkylamine Aromatic homomonocyclic compound Aryl halide Aryl iodide Benzenoid Carbonyl group Carboxylic acid Diaryl ether Diphenylether Ether Halobenzene Hydrocarbon derivative Iodobenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organohalogen compound Organoiodide Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Aromatic homomonocyclic compounds Solid logp 0.45 ALOGPS logs -4.00 ALOGPS logp 1.87 ChemAxon pka_strongest_acidic 0.33 ChemAxon pka_strongest_basic 9.23 ChemAxon iupac 2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid ChemAxon average_mass 525.077 ChemAxon mono_mass 524.893394749 ChemAxon smiles NC(CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1)C(O)=O ChemAxon formula C15H13I2NO4 ChemAxon inchi InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21) ChemAxon inchikey ZHSOTLOTTDYIIK-UHFFFAOYSA-N ChemAxon polar_surface_area 92.78 ChemAxon refractivity 100.06 ChemAxon polarizability 38.7 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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 1431 Specdb::CMs 11957 Specdb::CMs 37638 Specdb::CMs 819228 Specdb::CMs 819229 Specdb::CMs 819230 Specdb::CMs 819231 Specdb::CMs 819232 Specdb::CMs 819233 Specdb::CMs 819234 Specdb::CMs 819235 Specdb::CMs 819236 Specdb::CMs 819237 Specdb::CMs 819238 Specdb::CMs 819239 Specdb::CMs 819240 Specdb::NmrTwoD 1376 Specdb::MsMs 810 Specdb::MsMs 811 Specdb::MsMs 812 Specdb::MsMs 292315 Specdb::MsMs 292316 Specdb::MsMs 292317 Specdb::MsMs 332482 Specdb::MsMs 332483 Specdb::MsMs 332484 Specdb::MsMs 2820405 Specdb::MsMs 2820406 Specdb::MsMs 2820407 Specdb::MsMs 2858231 Specdb::MsMs 2858232 Specdb::MsMs 2858233 Brain Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 110252 350682 123675 FDB022128 3,5-Diiodothyronine 5564 Valashek, I. E.; Kochergin, P. M.; Vinogradova, E. M.; Budanova, L. I. Synthesis of 3,5-diiodo-DL-thyronine. Khimiko-Farmatsevticheskii Zhurnal (1995), 29(6), 44.