1.0 2020-03-03 19:25:45 UTC 2020-04-22 15:55:27 UTC BMDB0063842 BMDB63842 Cysteinyl-Tryptophan C-W Dipeptide CW Dipeptide Cys-TRP Cysteine tryptophan dipeptide Cysteine-tryptophan dipeptide Cysteinyltryptophan L-Cysteinyl-L-tryptophan 2-[(2-Amino-1-hydroxy-3-sulfanylpropylidene)amino]-3-(1H-indol-3-yl)propanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(1H-indol-3-yl)propanoate 2-[(2-Amino-1-hydroxy-3-sulphanylpropylidene)amino]-3-(1H-indol-3-yl)propanoic acid C14H17N3O3S 307.368 307.099062115 2-(2-amino-3-sulfanylpropanamido)-3-(1H-indol-3-yl)propanoic acid 2-(2-amino-3-sulfanylpropanamido)-3-(1H-indol-3-yl)propanoic acid NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O InChI=1S/C14H17N3O3S/c15-10(7-21)13(18)17-12(14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20) SYELGNBERZZXAG-UHFFFAOYSA-N belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Dipeptides 3-alkylindoles Alkylthiols Alpha amino acid amides Amino acids Azacyclic compounds Benzenoids Carbonyl compounds Carboxylic acids Cysteine and derivatives Heteroaromatic compounds Hydrocarbon derivatives Indolyl carboxylic acids and derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Secondary carboxylic acid amides Substituted pyrroles 3-alkylindole Alkylthiol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Indolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary aliphatic amine Primary amine Pyrrole Secondary carboxylic acid amide Substituted pyrrole Aromatic heteropolycyclic compounds logp -0.93 ALOGPS logs -3.77 ALOGPS logp -1.6 ChemAxon pka_strongest_acidic 3.81 ChemAxon pka_strongest_basic 8.07 ChemAxon iupac 2-(2-amino-3-sulfanylpropanamido)-3-(1H-indol-3-yl)propanoic acid ChemAxon average_mass 307.368 ChemAxon mono_mass 307.099062115 ChemAxon smiles NC(CS)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O ChemAxon formula C14H17N3O3S ChemAxon inchi InChI=1S/C14H17N3O3S/c15-10(7-21)13(18)17-12(14(19)20)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,21H,5,7,15H2,(H,17,18)(H,19,20) ChemAxon inchikey SYELGNBERZZXAG-UHFFFAOYSA-N ChemAxon polar_surface_area 108.21 ChemAxon refractivity 81.23 ChemAxon polarizability 31.71 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 5 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::CMs 15098 Specdb::CMs 40873 Specdb::CMs 148429 Specdb::MsMs 299497 Specdb::MsMs 299498 Specdb::MsMs 299499 Specdb::MsMs 341521 Specdb::MsMs 341522 Specdb::MsMs 341523 Specdb::MsMs 3223345 Specdb::MsMs 3223346 Specdb::MsMs 3223347 Specdb::MsMs 3223348 Specdb::MsMs 3223349 Specdb::MsMs 3223350 Specdb::NmrOneD 13622 Specdb::NmrOneD 13623 Specdb::NmrOneD 13624 Specdb::NmrOneD 13625 Specdb::NmrOneD 13626 Specdb::NmrOneD 13627 Specdb::NmrOneD 13628 Specdb::NmrOneD 13629 Specdb::NmrOneD 13630 Specdb::NmrOneD 13631 Specdb::NmrOneD 13632 Specdb::NmrOneD 13633 Specdb::NmrOneD 13634 Specdb::NmrOneD 13635 Specdb::NmrOneD 13636 Specdb::NmrOneD 13637 Specdb::NmrOneD 13638 Specdb::NmrOneD 13639 Specdb::NmrOneD 13640 Specdb::NmrOneD 13641 FDB111835 15307009 20380880