69965528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 18 19 7 7 9 23 5 24 25 8 17 6 7 20 8 21 22 10 11 12 16 26 14 27 15 28 14 15 18 29 30 19 31 19 35 32 33 34 36 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 5 3 6 7 20 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 4.5981 2.866 2.866 3.732 3.732 4.5981 3.732 4.5981 2.866 5.4641 3.732 2 2.866 3.732 2 5.4641 3.732 2.866 4.5981 3.732 4.8101 5.2087 2.3291 2.3291 2.866 6.001 4.269 1.4631 4.269 1.4631 6.001 2.246 2.866 3.486 3.1951 4.5981 -0.5 -0.5 1.5 3 1 1.5 0 2.5 -1.5 3 -2 -2 -3.5 -3 -3 4 4 -4.5 4.5 1.62 0.9174 1.6077 -0.19 1.19 2.12 2.69 -1.69 -1.69 -3.31 -3.31 4.31 -4.5 -5.12 -4.5 4.31 5.12 8 8 5 8 8 8 8 8 8 8 8 8 8 4 4 5 8 9 9 10 11 12 13 13 16 17 8 17 3 10 11 12 16 14 15 14 15 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 287 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000C28C19E043EC092C81000A8033577540082802031022008D8A1B864980860F2C0D191942008609400C8C8071C88808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-(p-tolyl)-3-(2-pyridyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-(4-methylphenyl)-3-(2-pyridinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-amino-<I>N</I>-(4-methylphenyl)-3-pyridin-2-ylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-(4-methylphenyl)-3-pyridin-2-ylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-N-(4-methylphenyl)-3-pyridin-2-yl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-N-(p-tolyl)-3-(2-pyridyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H17N3O/c1-11-5-7-12(8-6-11)18-15(19)14(16)10-13-4-2-3-9-17-13/h2-9,14H,10,16H2,1H3,(H,18,19)/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YABFIZVQLTYCPZ-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)C(CC2=CC=CC=N2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)NC(=O)[C@H](CC2=CC=CC=N2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.137162174 19 1 1 0 0 0 0 0 1 -1