1.0 2020-03-03 19:21:05 UTC 2020-04-22 15:54:56 UTC BMDB0063759 BMDB63759 Alanylphenylalanine AF L-Ala-L-phe Alanylphenylalanine, (beta-ala)-isomer L-Alanyl-L-phenylalanine Alanylphenylalanine, (DL-pheala)-isomer a-F Dipeptide AF dipeptide Ala-phe Alanine phenylalanine dipeptide Alanine-phenylalanine dipeptide Alanyl-phenylalanine N-Alanylphenylalanine N-L-Alanyl-L-phenylalanine NSC 89630 Alanylphenylalanine C12H16N2O3 236.271 236.116092383 (2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid (2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid 3061-90-3 C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1 OMNVYXHOSHNURL-WPRPVWTQSA-N belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides Amino acids Amphetamines and derivatives Carbonyl compounds Carboximidic acids Carboxylic acids Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids Organic oxides Organopnictogen compounds Phenylalanine and derivatives Phenylpropanoic acids Propargyl-type 1,3-dipolar organic compounds 3-phenylpropanoic-acid Alpha peptide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Amphetamine or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboximidic acid Carboximidic acid derivative Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylalanine or derivatives Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compounds dipeptide logp -1.01 ALOGPS logs -1.90 ALOGPS logp -1.7 ChemAxon pka_strongest_acidic 3.79 ChemAxon pka_strongest_basic 8.39 ChemAxon iupac (2S)-2-[(2S)-2-aminopropanamido]-3-phenylpropanoic acid ChemAxon average_mass 236.271 ChemAxon mono_mass 236.116092383 ChemAxon smiles C[C@H](N)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O ChemAxon formula C12H16N2O3 ChemAxon inchi InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1 ChemAxon inchikey OMNVYXHOSHNURL-WPRPVWTQSA-N ChemAxon polar_surface_area 92.42 ChemAxon refractivity 62.41 ChemAxon polarizability 24.41 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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::MsMs 1259152 Specdb::MsMs 1259153 Specdb::MsMs 1259154 Specdb::MsMs 1374289 Specdb::MsMs 1374290 Specdb::MsMs 1374291 Specdb::MsMs 2236405 Specdb::MsMs 2236963 Specdb::MsMs 2237668 Specdb::MsMs 2240477 Specdb::MsMs 2241215 Specdb::MsMs 2242590 Specdb::MsMs 2243267 Specdb::MsMs 3222808 Specdb::MsMs 3222809 Specdb::MsMs 3222810 Specdb::MsMs 3222811 Specdb::MsMs 3222812 Specdb::MsMs 3222813 Specdb::CMs 134943 Specdb::CMs 142677 Specdb::NmrOneD 154250 Specdb::NmrOneD 154251 Specdb::NmrOneD 154252 Specdb::NmrOneD 154253 Specdb::NmrOneD 154254 Specdb::NmrOneD 154255 Specdb::NmrOneD 154256 Specdb::NmrOneD 154257 Specdb::NmrOneD 154258 Specdb::NmrOneD 154259 Specdb::NmrOneD 154260 Specdb::NmrOneD 154261 Specdb::NmrOneD 154262 Specdb::NmrOneD 154263 Specdb::NmrOneD 154264 Specdb::NmrOneD 154265 Specdb::NmrOneD 154266 Specdb::NmrOneD 154267 Specdb::NmrOneD 154268 Specdb::NmrOneD 154269 FDB111753 87414 96814 73807