69722041 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 9 9 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 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 5 6 7 14 14 14 13 31 32 13 14 23 10 24 25 11 13 20 12 21 22 15 16 17 26 18 27 19 28 19 29 30 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 9 11 13 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 4.5981 5.5981 3.5981 2.866 4.5981 5.5981 3.5981 4.5981 4.5981 3.732 2.866 2.866 3.732 4.5981 2 3.732 2 3.732 2.866 3.732 2.654 2.2554 5.135 5.135 4.5981 1.4631 4.269 1.4631 4.269 2.866 5.135 5.9081 2.845 1.845 1.845 0.845 3.845 2.845 2.845 0.845 -1.155 -0.655 -1.155 -2.155 0.345 1.845 -2.655 -2.655 -3.655 -3.655 -4.155 -1.275 -0.5724 -1.2627 0.535 -0.845 -1.775 -2.345 -2.345 -3.965 -3.965 -4.775 4.155 3.3819 5 8 8 8 8 8 8 10 12 12 15 16 17 18 9 15 16 17 18 19 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 369 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733982000000000000000000000000000000000000300000000000000000010000001F08100820000C28C19814300082C000108842215210800200002000000888818000880860328091119420002090000888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [[[(2S)-2-amino-3-phenyl-propanoyl]amino]-difluoro-methyl]phosphonic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-difluoromethyl]phosphonic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [[[(2<I>S</I>)-2-amino-3-phenylpropanoyl]amino]-difluoromethyl]phosphonic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [[[(2S)-2-amino-3-phenylpropanoyl]amino]-difluoromethyl]phosphonic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-bis(fluoranyl)methyl]phosphonic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [[[(2S)-2-amino-3-phenyl-propanoyl]amino]-difluoro-methyl]phosphonic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13F2N2O4P/c11-10(12,19(16,17)18)14-9(15)8(13)6-7-4-2-1-3-5-7/h1-5,8H,6,13H2,(H,14,15)(H2,16,17,18)/t8-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LNDUIHISQDZDGJ-QMMMGPOBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.05810022 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H13F2N2O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CC(C(=O)NC(F)(F)P(=O)(O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C[C@@H](C(=O)NC(F)(F)P(=O)(O)O)N 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 2021.05.07 294.05810022 19 1 1 0 0 0 0 0 1 -1