1.0 2020-03-03 19:39:43 UTC 2020-04-22 15:56:59 UTC BMDB0064082 BMDB64082 Threonylphenylalanine L-THR-L-Phe TF Threoninyl-phenylalanine (2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-3-phenylpropanoate L-Threoninyl-L-phenylalanine L-Threonyl-L-phenylalanine N-L-Threoninyl-L-phenylalanine N-L-Threonyl-L-phenylalanine N-Threoninylphenylalanine N-Threonylphenylalanine T-F Dipeptide TF Dipeptide THR-Phe Threonine phenylalanine dipeptide Threonine-phenylalanine dipeptide Threoninylphenylalanine Threonyl-phenylalanine Threonylphenylalanine C13H18N2O4 266.297 266.126657068 (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanoic acid (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanoic acid 16875-27-7 C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 IQHUITKNHOKGFC-MIMYLULJSA-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 Alpha amino acid amides Amino acids Amphetamines and derivatives Carbonyl compounds Carboxylic acid salts Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Secondary alcohols Secondary carboxylic acid amides 3-phenylpropanoic-acid Alcohol Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid salt Fatty acyl Fatty amide Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Aromatic homomonocyclic compounds dipeptide logp -1.41 ALOGPS logs -1.80 ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 3.71 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-phenylpropanoic acid ChemAxon average_mass 266.297 ChemAxon mono_mass 266.126657068 ChemAxon smiles C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O ChemAxon formula C13H18N2O4 ChemAxon inchi InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1 ChemAxon inchikey IQHUITKNHOKGFC-MIMYLULJSA-N ChemAxon polar_surface_area 112.65 ChemAxon refractivity 68.38 ChemAxon polarizability 26.5 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 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 148897 Specdb::MsMs 2688041 Specdb::MsMs 2688042 Specdb::MsMs 2688043 Specdb::MsMs 2994380 Specdb::MsMs 2994381 Specdb::MsMs 2994382 Specdb::NmrOneD 156610 Specdb::NmrOneD 156611 Specdb::NmrOneD 156612 Specdb::NmrOneD 156613 Specdb::NmrOneD 156614 Specdb::NmrOneD 156615 Specdb::NmrOneD 156616 Specdb::NmrOneD 156617 Specdb::NmrOneD 156618 Specdb::NmrOneD 156619 Specdb::NmrOneD 156620 Specdb::NmrOneD 156621 Specdb::NmrOneD 156622 Specdb::NmrOneD 156623 Specdb::NmrOneD 156624 Specdb::NmrOneD 156625 Specdb::NmrOneD 156626 Specdb::NmrOneD 156627 Specdb::NmrOneD 156628 Specdb::NmrOneD 156629 FDB112074 5374146 7010579 74862