2081 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 17 8 8 7 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 5 10 10 11 34 35 6 7 8 9 18 19 20 21 22 23 24 25 12 13 11 16 26 14 27 15 28 17 29 17 30 31 32 33 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 11 4 10 16 26 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 33 34 35 2.866 4.5981 3.732 5.4641 3.732 2.866 3.232 4.232 2.866 4.5981 5.4641 3.732 2 3.732 2 6.3301 2.866 2.654 2.2554 3.769 2.922 2.6951 3.6951 4.542 4.769 6.001 4.269 1.4631 4.269 1.4631 6.0201 6.8671 6.6401 6.001 4.9272 -3.905 1.095 2.595 3.595 0.595 0.095 1.461 -0.271 -0.905 2.095 2.595 -1.405 -1.405 -2.405 -2.405 2.095 -2.905 0.6776 -0.0127 1.771 1.998 1.151 -0.581 -0.808 0.039 2.905 -1.095 -1.095 -2.715 -2.715 1.5581 1.785 2.6319 3.905 3.905 8 8 3 8 8 8 8 9 9 11 12 13 14 15 12 13 4 14 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000040000000000000000000000000000000000300000000000000000010000001E02100000000C6EC19824320880400400880220D208000200002005000888818002880A202281131083200024D00108880780C0E00E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-chlorophenyl)-1,1-dimethyl-ethyl] 2-aminopropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminopropanoic acid [1-(4-chlorophenyl)-2-methylpropan-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorophenyl)-2-methylpropan-2-yl] 2-aminopropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-(4-chlorophenyl)-2-methyl-propan-2-yl] 2-azanylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-aminopropionic acid [2-(4-chlorophenyl)-1,1-dimethyl-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14)7-5-10/h4-7,9H,8,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FZSPJBYOKQPKCD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.1026065 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18ClNO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.74 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.1026065 17 1 0 1 0 0 0 0 1 -1