1.0 2016-09-30 22:54:13 UTC 2020-04-22 15:10:41 UTC BMDB0002335 BMDB02335 Aspartyl-L-proline 1-L-alpha-Aspartyl-L-proline Asp-pro Aspartylproline Aspartyl-proline (2S)-1-[(2S)-2-Amino-3-carboxypropanoyl]pyrrolidine-2-carboxylate C9H14N2O5 230.2179 230.090271568 (2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid asp-pro 42155-95-3 N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1 UKGGPJNBONZZCM-WDSKDSINSA-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 Dicarboxylic acids and derivatives Heterocyclic fatty acids Hydrocarbon derivatives Monoalkylamines N-acyl-L-alpha-amino acids N-acylpyrrolidines Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidine carboxylic acids Tertiary carboxylic acid amides 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 Dicarboxylic acid or derivatives Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative 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 Tertiary carboxylic acid amide Aliphatic heteromonocyclic compounds Solid logp -3.30 ALOGPS logs -0.86 ALOGPS logp -4 ChemAxon pka_strongest_acidic 3.1 ChemAxon pka_strongest_basic 8.52 ChemAxon iupac (2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid ChemAxon average_mass 230.2179 ChemAxon mono_mass 230.090271568 ChemAxon smiles N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O ChemAxon formula C9H14N2O5 ChemAxon inchi InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1 ChemAxon inchikey UKGGPJNBONZZCM-WDSKDSINSA-N ChemAxon polar_surface_area 120.93 ChemAxon refractivity 51.52 ChemAxon polarizability 21.35 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -1 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 294484 Specdb::MsMs 294485 Specdb::MsMs 294486 Specdb::MsMs 335215 Specdb::MsMs 335216 Specdb::MsMs 335217 Specdb::MsMs 2739121 Specdb::MsMs 2739122 Specdb::MsMs 2739123 Specdb::MsMs 2970144 Specdb::MsMs 2970145 Specdb::MsMs 2970146 Specdb::CMs 12962 Specdb::CMs 38371 Specdb::CMs 132610 Specdb::CMs 140344 Specdb::NmrOneD 122278 Specdb::NmrOneD 122279 Specdb::NmrOneD 122280 Specdb::NmrOneD 122281 Specdb::NmrOneD 122282 Specdb::NmrOneD 122283 Specdb::NmrOneD 122284 Specdb::NmrOneD 122285 Specdb::NmrOneD 122286 Specdb::NmrOneD 122287 Specdb::NmrOneD 122288 Specdb::NmrOneD 122289 Specdb::NmrOneD 122290 Specdb::NmrOneD 122291 Specdb::NmrOneD 122292 Specdb::NmrOneD 122293 Specdb::NmrOneD 122294 Specdb::NmrOneD 122295 Specdb::NmrOneD 122296 Specdb::NmrOneD 122297 149163 FDB022967 170612 6629 Matsui S; Srivastava V P; Holt E M; Taylor E W; Stammer C H Synthesis and conformational analysis of L-aspartylproline and L-aspartyl-2,3-methanoproline propyl esters. International journal of peptide and protein research (1991), 37(4), 306-14.