1.0 2020-03-03 19:39:47 UTC 2020-04-22 15:56:59 UTC BMDB0064083 BMDB64083 Threonylproline L-THR-L-Pro T-P TP L-Threoninyl-L-proline L-Threonyl-L-proline N-L-Threoninyl-L-proline N-L-Threonyl-L-proline N-Threoninylproline N-Threonylproline T-p Dipeptide TP Dipeptide THR-Pro Threonine proline dipeptide Threonine-proline dipeptide Threoninyl-proline Threoninylproline Threonyl-proline Threonylproline C9H16N2O4 216.237 216.111007003 (2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid (2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid 46398-79-2 C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O InChI=1S/C9H16N2O4/c1-5(12)7(10)8(13)11-4-2-3-6(11)9(14)15/h5-7,12H,2-4,10H2,1H3,(H,14,15)/t5-,6+,7+/m1/s1 QOLYAJSZHIJCTO-VQVTYTSYSA-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 Azacyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Secondary alcohols Tertiary carboxylic acid amides Alcohol Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Azacycle Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-l-alpha-amino acid N-acylpyrrolidine Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid Pyrrolidine carboxylic acid or derivatives Secondary alcohol Tertiary carboxylic acid amide Aliphatic heteromonocyclic compounds dipeptide logp -2.64 ALOGPS logs -0.30 ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 3.61 ChemAxon pka_strongest_basic 7.92 ChemAxon iupac (2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid ChemAxon average_mass 216.237 ChemAxon mono_mass 216.111007003 ChemAxon smiles C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(O)=O ChemAxon formula C9H16N2O4 ChemAxon inchi InChI=1S/C9H16N2O4/c1-5(12)7(10)8(13)11-4-2-3-6(11)9(14)15/h5-7,12H,2-4,10H2,1H3,(H,14,15)/t5-,6+,7+/m1/s1 ChemAxon inchikey QOLYAJSZHIJCTO-VQVTYTSYSA-N ChemAxon polar_surface_area 103.86 ChemAxon refractivity 51.45 ChemAxon polarizability 21.32 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 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::MsMs 2437669 Specdb::MsMs 2437670 Specdb::MsMs 2437671 Specdb::MsMs 2527971 Specdb::MsMs 2527972 Specdb::MsMs 2527973 Specdb::CMs 137255 Specdb::CMs 144989 Specdb::NmrOneD 107578 Specdb::NmrOneD 107579 Specdb::NmrOneD 107580 Specdb::NmrOneD 107581 Specdb::NmrOneD 107582 Specdb::NmrOneD 107583 Specdb::NmrOneD 107584 Specdb::NmrOneD 107585 Specdb::NmrOneD 107586 Specdb::NmrOneD 107587 Specdb::NmrOneD 107588 Specdb::NmrOneD 107589 Specdb::NmrOneD 107590 Specdb::NmrOneD 107591 Specdb::NmrOneD 107592 Specdb::NmrOneD 107593 Specdb::NmrOneD 107594 Specdb::NmrOneD 107595 Specdb::NmrOneD 107596 Specdb::NmrOneD 107597 FDB112075 8010092 9834371 73662