1.0 2016-10-03 18:23:26 UTC 2020-04-22 15:46:08 UTC BMDB0011716 BMDB11716 N-Acetylvanilalanine N-Acetyl-vanilalanine 3-(4-Hydroxy-3-methoxyphenyl)-2-[(1-hydroxyethylidene)amino]propanoate C12H15NO5 253.2512 253.095022595 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid COC1=CC(CC(NC(C)=O)C(O)=O)=CC=C1O InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17) UKDKTHYZLXZOSS-UHFFFAOYSA-N belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine 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 Tyrosine and derivatives 1-hydroxy-2-unsubstituted benzenoids Acetamides Alkyl aryl ethers Amphetamines and derivatives Anisoles Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organonitrogen compounds Organopnictogen compounds Phenoxy compounds Phenylalanine and derivatives Phenylpropanoic acids Secondary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid 3-phenylpropanoic-acid Acetamide Alkyl aryl ether Amphetamine or derivatives Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid Ether Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Phenylalanine or derivatives Secondary carboxylic acid amide Tyrosine or derivatives Aromatic homomonocyclic compounds Solid logp 1.25 ALOGPS logs -2.04 ALOGPS logp 0.44 ChemAxon pka_strongest_acidic 3.48 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac 2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid ChemAxon average_mass 253.2512 ChemAxon mono_mass 253.095022595 ChemAxon smiles COC1=CC(CC(NC(C)=O)C(O)=O)=CC=C1O ChemAxon formula C12H15NO5 ChemAxon inchi InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17) ChemAxon inchikey UKDKTHYZLXZOSS-UHFFFAOYSA-N ChemAxon polar_surface_area 95.86 ChemAxon refractivity 63 ChemAxon polarizability 25.07 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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 12169 Specdb::CMs 39771 Specdb::CMs 158863 Specdb::MsMs 292771 Specdb::MsMs 292772 Specdb::MsMs 292773 Specdb::MsMs 333064 Specdb::MsMs 333065 Specdb::MsMs 333066 Specdb::MsMs 2287611 Specdb::MsMs 2287612 Specdb::MsMs 2287613 Specdb::MsMs 2648154 Specdb::MsMs 2648155 Specdb::MsMs 2648156 FDB028401 15185955 12681285 88403