1.0 2016-09-30 22:36:39 UTC 2020-04-22 15:05:20 UTC BMDB0000793 BMDB00793 Monoiodothyronine 3-Iodothyronine 3-Monoiodothyronine 3-T1 Iodo-thyronine O-(4-Hydroxyphenyl)-3-iodotyrosine 3-Monoiodothyronine, (L-tyr)-isomer 3-Monoiodothyronine, 125I-labeled, (L-tyr)-isomer 3-Monoiodothyronine, (DL-tyr)-isomer (2R)-2-Amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoate C15H14INO4 399.1804 398.996751361 (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid 29354-16-3 N[C@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m1/s1 SXQVOFSDWXYIRP-CYBMUJFWSA-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 Amino acids Amphetamines and derivatives Aralkylamines Aryl iodides Carbonyl compounds Carboxylic acids D-alpha-amino 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 D-alpha-amino 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 0.14 ALOGPS logs -3.94 ALOGPS logp 0.94 ChemAxon pka_strongest_acidic 0.79 ChemAxon pka_strongest_basic 9.25 ChemAxon iupac (2R)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanoic acid ChemAxon average_mass 399.1804 ChemAxon mono_mass 398.996751361 ChemAxon smiles N[C@H](CC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1)C(O)=O ChemAxon formula C15H14INO4 ChemAxon inchi InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m1/s1 ChemAxon inchikey SXQVOFSDWXYIRP-CYBMUJFWSA-N ChemAxon polar_surface_area 92.78 ChemAxon refractivity 86.7 ChemAxon polarizability 33.17 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::MsMs 294496 Specdb::MsMs 294497 Specdb::MsMs 294498 Specdb::MsMs 335230 Specdb::MsMs 335231 Specdb::MsMs 335232 Specdb::MsMs 2461105 Specdb::MsMs 2461106 Specdb::MsMs 2461107 Specdb::MsMs 2477036 Specdb::MsMs 2477037 Specdb::MsMs 2477038 Specdb::CMs 12968 Specdb::CMs 37768 Specdb::CMs 150007 Specdb::CMs 1076418 Specdb::CMs 1076420 Specdb::CMs 1076422 Specdb::CMs 1076424 Specdb::CMs 1076426 Specdb::CMs 1076427 Specdb::CMs 1076429 Specdb::CMs 1076431 Specdb::CMs 1076433 Specdb::CMs 1076435 Specdb::CMs 1076437 Specdb::CMs 1076439 Specdb::CMs 1076441 30776544 53477717 FDB022248 5758 Blanquet, Paul; Mounier, Jean; Meyniel, Gaston. Formation of iodothyronine from diiodotyrosine, caused by ultrasonic vibrations. Compt. rend. (1958), 246 2058-60. CAN 52:80697 AN 1958:80697