68511136 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 15 8 8 8 8 7 7 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 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 2 3 5 11 31 32 12 8 11 21 12 28 29 9 12 18 10 19 20 13 14 22 23 15 24 16 25 17 26 17 27 30 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 8 6 9 12 18 3 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 4.5981 4.5981 5.5981 4.5981 3.5981 3.732 5.4641 3.732 2.866 2.866 4.5981 4.5981 2 3.732 2 3.732 2.866 4.269 2.654 2.2554 3.1951 4.8101 5.2087 1.4631 4.269 1.4631 4.269 6.001 5.4641 2.866 5.135 5.9081 2.345 3.345 2.345 -1.655 2.345 0.845 -0.155 -0.155 -0.655 -1.655 1.345 -0.655 -2.155 -2.155 -3.155 -3.155 -3.655 0.155 -0.0724 -0.7627 1.155 0.7624 1.4527 -1.845 -1.845 -3.465 -3.465 -0.465 0.465 -4.275 3.655 2.8819 3 8 8 8 8 8 8 8 10 10 13 14 15 16 9 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 299 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733802000000000000000000000000000000000000300000000000000000010000001E08100820000C28C19804300082C000108842215210800200002000000888818800880860328091319420002090000888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-amino-1-benzyl-2-oxo-ethyl)amino]methylphosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1-amino-1-oxo-3-phenylpropan-2-yl)amino]methylphosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1-amino-1-oxo-3-phenylpropan-2-yl)amino]methylphosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1-amino-1-oxo-3-phenylpropan-2-yl)amino]methylphosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl)amino]methylphosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2-amino-1-benzyl-2-keto-ethyl)amino]methylphosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H15N2O4P/c11-10(13)9(12-7-17(14,15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)(H2,14,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HAFIHXKNERTOLR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.07694396 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H15N2O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(C(=O)N)NCP(=O)(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(C(=O)N)NCP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.07694396 17 1 0 1 0 0 0 0 1 -1