1.0 2020-03-10 17:01:03 UTC 2020-05-05 18:38:52 UTC BMDB0096091 BMDB96091 N-Acetyltryptophan (S)-N-Acetyltryptophan Ac-Trp Acetyl-L-Trp Acetyl-L-tryptophan Acetyltryptophan N-Acetyl-L-tryptophan Tryptophan, acetyl N-Acetyltryptophan (2S)-2-Acetamido-3-(1H-indol-3-yl)propanoic acid (2S)-2-Acetamido-3-(1H-indol-3-yl)propionic acid L-N-Acetyltryptophan NAT C13H14N2O3 246.2619 246.100442324 (2S)-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propanoic acid (2S)-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propanoic acid 1218-34-4 CC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 DZTHIGRZJZPRDV-LBPRGKRZSA-N belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated 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 N-acyl-L-alpha-amino acids 3-alkylindoles Acetamides Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Indolyl carboxylic acids and derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Acetamide Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Indolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole Secondary carboxylic acid amide Substituted pyrrole Aromatic heteropolycyclic compounds L-tryptophan derivative N-acetyl-L-amino acid logp 1.45 ALOGPS logs -2.70 ALOGPS logp 1.81 ChemAxon pka_strongest_acidic 4.17 ChemAxon pka_strongest_basic 1.52 ChemAxon iupac (2S)-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 246.2619 ChemAxon mono_mass 246.100442324 ChemAxon smiles CC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O ChemAxon formula C13H14N2O3 ChemAxon inchi InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 ChemAxon inchikey DZTHIGRZJZPRDV-LBPRGKRZSA-N ChemAxon polar_surface_area 85.68 ChemAxon refractivity 66.17 ChemAxon polarizability 25.25 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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::CMs 1950 Specdb::CMs 1979 Specdb::CMs 13933 Specdb::CMs 31577 Specdb::CMs 31578 Specdb::CMs 40175 Specdb::CMs 145834 Specdb::MsMs 56169 Specdb::MsMs 56170 Specdb::MsMs 56171 Specdb::MsMs 111525 Specdb::MsMs 111526 Specdb::MsMs 111527 Specdb::MsMs 2236563 Specdb::MsMs 2236835 Specdb::MsMs 2239965 Specdb::MsMs 2241766 Specdb::MsMs 2242046 Specdb::MsMs 2243801 Specdb::MsMs 2244798 Specdb::MsMs 2245302 Specdb::MsMs 2246934 Specdb::MsMs 2247372 Specdb::MsMs 2249045 Specdb::MsMs 2249329 Specdb::MsMs 2251046 Specdb::MsMs 2251379 Specdb::MsMs 2725637 Specdb::MsMs 2725638 Specdb::MsMs 2725639 Specdb::MsMs 2956647 Specdb::MsMs 2956648 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under corn stover based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 Liver 8 multiparous Chinese Holstein dairy cows fed in the Hangzhou Hangjiang Dairy Farm based on the milk production under alfalfa hay based diets. Detection used gas chromatography time-of-flight/mass spectrometry (GC-TOF/MS) platform. Sun HZ, Zhou M, Wang O, Chen Y, Liu JX, Guan LL: Multi-omics reveals functional genomic and metabolic mechanisms of milk production and quality in dairy cows. Bioinformatics. 2020 Apr 15;36(8):2530-2537. doi: 10.1093/bioinformatics/btz951. 31873721 700653 74640