1.0 2016-09-30 22:50:20 UTC 2020-04-22 15:09:31 UTC BMDB0002042 BMDB02042 3-Phenylpropionylglycine 2-[(3-oxo-3-Phenylpropyl)amino]acetate C11H13NO3 207.2258 207.089543287 2-[(3-oxo-3-phenylpropyl)amino]acetic acid 3-phenylpropionylglycine 20989-69-9 OC(=O)CNCCC(=O)C1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15) XHSURMJJKAFELI-UHFFFAOYSA-N belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Alkyl-phenylketones Alpha amino acids Amino acids Aryl alkyl ketones Benzoyl derivatives Beta-amino ketones Carboxylic acid salts Carboxylic acids Dialkylamines Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Alkyl-phenylketone Alpha-amino acid Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic homomonocyclic compound Aryl alkyl ketone Benzenoid Benzoyl Beta-aminoketone Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic salt Organic zwitterion Organonitrogen compound Organopnictogen compound Secondary aliphatic amine Secondary amine Aromatic homomonocyclic compounds Solid logp -1.34 ALOGPS logs -2.60 ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 1.55 ChemAxon pka_strongest_basic 9.83 ChemAxon iupac 2-[(3-oxo-3-phenylpropyl)amino]acetic acid ChemAxon average_mass 207.2258 ChemAxon mono_mass 207.089543287 ChemAxon smiles OC(=O)CNCCC(=O)C1=CC=CC=C1 ChemAxon formula C11H13NO3 ChemAxon inchi InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15) ChemAxon inchikey XHSURMJJKAFELI-UHFFFAOYSA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 55.38 ChemAxon polarizability 21.63 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 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::MsIr 1565 Specdb::MsIr 1566 Specdb::MsIr 1567 Specdb::MsMs 301429 Specdb::MsMs 301430 Specdb::MsMs 301431 Specdb::MsMs 343951 Specdb::MsMs 343952 Specdb::MsMs 343953 Specdb::MsMs 2756293 Specdb::MsMs 2756294 Specdb::MsMs 2756295 Specdb::MsMs 2953518 Specdb::MsMs 2953519 Specdb::MsMs 2953520 Specdb::CMs 15999 Specdb::CMs 38239 Specdb::CMs 172954 Specdb::NmrOneD 109038 Specdb::NmrOneD 109039 Specdb::NmrOneD 109040 Specdb::NmrOneD 109041 Specdb::NmrOneD 109042 Specdb::NmrOneD 109043 Specdb::NmrOneD 109044 Specdb::NmrOneD 109045 Specdb::NmrOneD 109046 Specdb::NmrOneD 109047 Specdb::NmrOneD 109048 Specdb::NmrOneD 109049 Specdb::NmrOneD 109050 Specdb::NmrOneD 109051 Specdb::NmrOneD 109052 Specdb::NmrOneD 109053 Specdb::NmrOneD 109054 Specdb::NmrOneD 109055 Specdb::NmrOneD 109056 Specdb::NmrOneD 109057 FDB022813 1608346 1296138 6455