1.0 2010-04-08 22:13:55 UTC 2019-11-26 03:16:38 UTC FDB018762 Pyro-L-glutaminyl-L-glutamine Constituent of the seeds of Dolichos biflorus (papadi). Pyro-L-glutaminyl-L-glutamine is found in fruits. Pyroglutaminylglutamine; L,L-form C10H15N3O5 257.2432 257.101170605 (2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid (2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid 109481-23-4 NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1 ILAITOFTZJRIFJ-WDSKDSINSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzene and substituted derivatives Catechols Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tyrosols and derivatives 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Catechol Disaccharide Hydrocarbon derivative Monocyclic benzene moiety O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Tyrosol derivative logp -2.30 ALOGPS logs -1.52 ALOGPS solubility 7.74e+00 g/l ALOGPS melting_point Mp 235-237° dec. logp -2.6 ChemAxon pka_strongest_acidic 3.64 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac (2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanoic acid ChemAxon average_mass 257.2432 ChemAxon mono_mass 257.101170605 ChemAxon smiles NC(=O)CC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(O)=O ChemAxon formula C10H15N3O5 ChemAxon inchi InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-,6-/m0/s1 ChemAxon inchikey ILAITOFTZJRIFJ-WDSKDSINSA-N ChemAxon polar_surface_area 138.59 ChemAxon refractivity 58 ChemAxon polarizability 23.86 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 152728 Specdb::MsMs 83007 Specdb::MsMs 83008 Specdb::MsMs 83009 Specdb::MsMs 144510 Specdb::MsMs 144511 Specdb::MsMs 144512 Specdb::MsMs 2367424 Specdb::MsMs 2367425 Specdb::MsMs 2367426 Specdb::MsMs 2598544 Specdb::MsMs 2598545 Specdb::MsMs 2598546 Specdb::NmrOneD 31682 Specdb::NmrOneD 31683 Specdb::NmrOneD 31684 Specdb::NmrOneD 31685 Specdb::NmrOneD 31686 Specdb::NmrOneD 31687 Specdb::NmrOneD 31688 Specdb::NmrOneD 31689 Specdb::NmrOneD 31690 Specdb::NmrOneD 31691 Specdb::NmrOneD 31692 Specdb::NmrOneD 31693 Specdb::NmrOneD 31694 Specdb::NmrOneD 31695 Specdb::NmrOneD 31696 Specdb::NmrOneD 31697 Specdb::NmrOneD 31698 Specdb::NmrOneD 31699 Specdb::NmrOneD 31700 Specdb::NmrOneD 31701 HMDB39229 #<Reference:0x000055ce3305c8a8> Fruits Unknown generic