1.0 2020-03-03 19:39:54 UTC 2020-04-22 15:57:00 UTC BMDB0064085 BMDB64085 Threonylthreonine (2S)-2-{[(2S,3R)-2-amino-1,3-dihydroxybutylidene]amino}-3-hydroxybutanoate L-THR-L-THR L-Threoninyl-L-threonine L-Threonyl-L-threonine N-L-Threoninyl-L-threonine N-L-Threonyl-L-threonine N-Threoninylthreonine N-Threonylthreonine T-T Dipeptide TT Dipeptide THR-THR Threonine threonine dipeptide Threonine-threonine dipeptide Threoninyl-threonine Threoninylthreonine Threonyl-threonine Threonylthreonine C8H16N2O5 220.225 220.105921623 (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanoic acid (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanoic acid 96337-78-9 C[C@@H](O)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4?,5+,6+/m1/s1 DSGIVWSDDRDJIO-NQAPHZHOSA-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 Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Fatty acids and conjugates Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl amines N-acyl-L-alpha-amino acids Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Short-chain hydroxy acids and derivatives Alcohol Aliphatic acyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Fatty amide Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives 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 Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Short-chain hydroxy acid Aliphatic acyclic compounds logp -2.79 ALOGPS logs -0.48 ALOGPS logp -4.6 ChemAxon pka_strongest_acidic 3.49 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac (2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-hydroxybutanoic acid ChemAxon average_mass 220.225 ChemAxon mono_mass 220.105921623 ChemAxon smiles C[C@@H](O)[C@H](N)C(=O)N[C@@H](C(C)O)C(O)=O ChemAxon formula C8H16N2O5 ChemAxon inchi InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4?,5+,6+/m1/s1 ChemAxon inchikey DSGIVWSDDRDJIO-NQAPHZHOSA-N ChemAxon polar_surface_area 132.88 ChemAxon refractivity 49.72 ChemAxon polarizability 21.17 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 165436 Specdb::MsMs 2781979 Specdb::MsMs 2781980 Specdb::MsMs 2781981 Specdb::MsMs 2927314 Specdb::MsMs 2927315 Specdb::MsMs 2927316 Specdb::NmrOneD 156650 Specdb::NmrOneD 156651 Specdb::NmrOneD 156652 Specdb::NmrOneD 156653 Specdb::NmrOneD 156654 Specdb::NmrOneD 156655 Specdb::NmrOneD 156656 Specdb::NmrOneD 156657 Specdb::NmrOneD 156658 Specdb::NmrOneD 156659 Specdb::NmrOneD 156660 Specdb::NmrOneD 156661 Specdb::NmrOneD 156662 Specdb::NmrOneD 156663 Specdb::NmrOneD 156664 Specdb::NmrOneD 156665 Specdb::NmrOneD 156666 Specdb::NmrOneD 156667 Specdb::NmrOneD 156668 Specdb::NmrOneD 156669 FDB112077 156908027