1.0 2016-10-03 18:13:58 UTC 2020-04-22 15:43:03 UTC BMDB0011167 BMDB11167 L-beta-aspartyl-L-phenylalanine L-b-Aspartyl-L-phenylalanine L-Β-aspartyl-L-phenylalanine 2-Amino-3-[(1-carboxy-2-phenylethyl)-C-hydroxycarbonimidoyl]propanoate C13H16N2O5 280.2765 280.105921632 2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid 2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20) KDGAYJIGGCDHPH-UHFFFAOYSA-N belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Organic compounds Organic acids and derivatives Peptidomimetics Hybrid peptides Hybrid peptides Alpha amino acids Amino acids Amphetamines and derivatives Asparagine and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Monoalkylamines N-acyl amines N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Secondary carboxylic acid amides 3-phenylpropanoic-acid Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Asparagine or derivatives Benzenoid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Fatty acyl Fatty amide Hybrid peptide Hydrocarbon derivative Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Secondary carboxylic acid amide Aromatic homomonocyclic compounds Solid logp -2.37 ALOGPS logs -2.39 ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 1.84 ChemAxon pka_strongest_basic 8.43 ChemAxon iupac 2-amino-3-[(1-carboxy-2-phenylethyl)carbamoyl]propanoic acid ChemAxon average_mass 280.2765 ChemAxon mono_mass 280.105921632 ChemAxon smiles NC(CC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(O)=O ChemAxon formula C13H16N2O5 ChemAxon inchi InChI=1S/C13H16N2O5/c14-9(12(17)18)7-11(16)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,16)(H,17,18)(H,19,20) ChemAxon inchikey KDGAYJIGGCDHPH-UHFFFAOYSA-N ChemAxon polar_surface_area 129.72 ChemAxon refractivity 68.45 ChemAxon polarizability 27.53 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 6 ChemAxon donor_count 4 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::CMs 9565 Specdb::CMs 39577 Specdb::CMs 162780 Specdb::NmrOneD 93012 Specdb::NmrOneD 93013 Specdb::NmrOneD 93014 Specdb::NmrOneD 93015 Specdb::NmrOneD 93016 Specdb::NmrOneD 93017 Specdb::NmrOneD 93018 Specdb::NmrOneD 93019 Specdb::NmrOneD 93020 Specdb::NmrOneD 93021 Specdb::NmrOneD 93022 Specdb::NmrOneD 93023 Specdb::NmrOneD 93024 Specdb::NmrOneD 93025 Specdb::NmrOneD 93026 Specdb::NmrOneD 93027 Specdb::NmrOneD 93028 Specdb::NmrOneD 93029 Specdb::NmrOneD 93030 Specdb::NmrOneD 93031 Specdb::MsMs 287116 Specdb::MsMs 287117 Specdb::MsMs 287118 Specdb::MsMs 325882 Specdb::MsMs 325883 Specdb::MsMs 325884 Specdb::MsMs 2310890 Specdb::MsMs 2310891 Specdb::MsMs 2310892 Specdb::MsMs 2651282 Specdb::MsMs 2651283 Specdb::MsMs 2651284 FDB027941 19365658 13211944