1.0 2020-04-06 12:09:41 UTC 2020-04-06 23:43:22 UTC FDB112038 Prolyl-Valine C10H18N2O3 214.2615 214.131742452 3-methyl-2-[(pyrrolidin-2-yl)formamido]butanoic acid 3-methyl-2-(pyrrolidin-2-ylformamido)butanoic acid CC(C)C(NC(=O)C1CCCN1)C(O)=O InChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15) AWJGUZSYVIVZGP-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. Dipeptides Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds Alpha amino acid amides Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Heterocyclic fatty acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Proline and derivatives Pyrrolidinecarboxamides Secondary carboxylic acid amides Valine and derivatives Aliphatic heteromonocyclic compound Alpha-amino acid amide Alpha-amino acid or derivatives Alpha-dipeptide Amine Amino acid Amino acid or derivatives Azacycle Branched fatty acid Carbonyl group Carboxamide group Carboxylic acid Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Methyl-branched fatty acid 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 Proline or derivatives Pyrrolidine Pyrrolidine carboxylic acid or derivatives Pyrrolidine-2-carboxamide Secondary aliphatic amine Secondary amine Secondary carboxylic acid amide Valine or derivatives logp -1.99 ALOGPS logs -1.10 ALOGPS solubility 1.69e+01 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.85 ChemAxon pka_strongest_basic 9.81 ChemAxon iupac 3-methyl-2-[(pyrrolidin-2-yl)formamido]butanoic acid ChemAxon average_mass 214.2615 ChemAxon mono_mass 214.131742452 ChemAxon smiles CC(C)C(NC(=O)C1CCCN1)C(O)=O ChemAxon formula C10H18N2O3 ChemAxon inchi InChI=1S/C10H18N2O3/c1-6(2)8(10(14)15)12-9(13)7-4-3-5-11-7/h6-8,11H,3-5H2,1-2H3,(H,12,13)(H,14,15) ChemAxon inchikey AWJGUZSYVIVZGP-UHFFFAOYSA-N ChemAxon polar_surface_area 78.43 ChemAxon refractivity 54.36 ChemAxon polarizability 22.52 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 156470 Specdb::NmrOneD 156471 Specdb::NmrOneD 156472 Specdb::NmrOneD 156473 Specdb::NmrOneD 156474 Specdb::NmrOneD 156475 Specdb::NmrOneD 156476 Specdb::NmrOneD 156477 Specdb::NmrOneD 156478 Specdb::NmrOneD 156479 Specdb::NmrOneD 156480 Specdb::NmrOneD 156481 Specdb::NmrOneD 156482 Specdb::NmrOneD 156483 Specdb::NmrOneD 156484 Specdb::NmrOneD 156485 Specdb::NmrOneD 156486 Specdb::NmrOneD 156487 Specdb::NmrOneD 156488 Specdb::NmrOneD 156489 Specdb::CMs 21454 Specdb::CMs 41065 Specdb::CMs 147102 Specdb::MsMs 313717 Specdb::MsMs 313718 Specdb::MsMs 313719 Specdb::MsMs 359275 Specdb::MsMs 359276 Specdb::MsMs 359277 Specdb::MsMs 3059629 Specdb::MsMs 3059630 Specdb::MsMs 3059631 Specdb::MsMs 3107525 Specdb::MsMs 3107526 Specdb::MsMs 3107527 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823