1.0 2010-04-08 22:14:42 UTC 2019-11-26 03:18:10 UTC FDB019966 (S,S)-Np-Histidinylalanine Isolated from heated milk and from the extrapallial fluid of the estuarine clam (Rangia cuneata). (S,S)-Np-Histidinylalanine is found in milk and milk products and mollusks. C9H14N4O4 242.2319 242.101504956 2-amino-3-[1-(2-amino-2-carboxyethyl)-1H-imidazol-5-yl]propanoic acid 2-amino-3-[3-(2-amino-2-carboxyethyl)imidazol-4-yl]propanoic acid 87047-17-4 NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-12-4-13(5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17) MYLPOAPVPIJSGR-UHFFFAOYSA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Histidine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Alpha amino acids Amino acids Aralkylamines Azacyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Monoalkylamines N-substituted imidazoles Organic oxides Organopnictogen compounds Alpha-amino acid Amine Amino acid Aralkylamine Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Dicarboxylic acid or derivatives Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine logp -4.26 ALOGPS logs -1.48 ALOGPS solubility 8.05e+00 g/l ALOGPS logp -6.8 ChemAxon pka_strongest_acidic 1.46 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 2-amino-3-[1-(2-amino-2-carboxyethyl)-1H-imidazol-5-yl]propanoic acid ChemAxon average_mass 242.2319 ChemAxon mono_mass 242.101504956 ChemAxon smiles NC(CN1C=NC=C1CC(N)C(O)=O)C(O)=O ChemAxon formula C9H14N4O4 ChemAxon inchi InChI=1S/C9H14N4O4/c10-6(8(14)15)1-5-2-12-4-13(5)3-7(11)9(16)17/h2,4,6-7H,1,3,10-11H2,(H,14,15)(H,16,17) ChemAxon inchikey MYLPOAPVPIJSGR-UHFFFAOYSA-N ChemAxon polar_surface_area 144.46 ChemAxon refractivity 56.74 ChemAxon polarizability 22.53 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21864 Specdb::CMs 46715 Specdb::CMs 158281 Specdb::MsMs 314572 Specdb::MsMs 314573 Specdb::MsMs 314574 Specdb::MsMs 360355 Specdb::MsMs 360356 Specdb::MsMs 360357 Specdb::MsMs 2310405 Specdb::MsMs 2310406 Specdb::MsMs 2310407 Specdb::MsMs 2656021 Specdb::MsMs 2656022 Specdb::MsMs 2656023 Specdb::NmrOneD 39282 Specdb::NmrOneD 39283 Specdb::NmrOneD 39284 Specdb::NmrOneD 39285 Specdb::NmrOneD 39286 Specdb::NmrOneD 39287 Specdb::NmrOneD 39288 Specdb::NmrOneD 39289 Specdb::NmrOneD 39290 Specdb::NmrOneD 39291 Specdb::NmrOneD 39292 Specdb::NmrOneD 39293 Specdb::NmrOneD 39294 Specdb::NmrOneD 39295 Specdb::NmrOneD 39296 Specdb::NmrOneD 39297 Specdb::NmrOneD 39298 Specdb::NmrOneD 39299 Specdb::NmrOneD 39300 Specdb::NmrOneD 39301 HMDB40249 #<Reference:0x000055ce32553768> Milk and milk products Unknown generic Mollusks Unknown generic 6447