1898062 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 37 38 17 8 8 8 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 18 11 20 38 20 6 10 11 7 8 9 27 28 29 24 25 26 21 22 23 12 30 31 15 13 14 16 32 17 33 19 34 18 35 18 36 20 37 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 15 11 34 19 37 20 2 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 37 38 2.866 2.866 5.4641 6.3301 3.732 4.5981 5.4641 5.0981 4.0981 2.866 3.732 2.866 2 3.732 4.5981 2 3.732 2.866 4.5981 5.4641 3.5611 3.7881 4.635 5.635 5.4081 4.5611 5.1541 6.001 5.7741 2.654 2.2554 1.4631 4.269 5.135 1.4631 4.269 4.0611 6.001 -4.405 1.595 4.095 2.595 0.095 -0.405 -0.905 0.461 -1.271 -0.405 1.095 -1.405 -1.905 -1.905 1.595 -2.905 -2.905 -3.405 2.595 3.095 -0.961 -1.808 -1.581 0.151 0.998 0.771 -1.4419 -1.215 -0.3681 0.1776 -0.5127 -1.595 -1.595 1.285 -3.215 -3.215 2.905 4.405 8 8 8 8 8 8 12 12 13 14 16 17 13 14 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723000040000000000000000000000000000000000300000000000000000010000001E02000800000C8AC19824320883000200880221D218008200002005000888000806C80824228193118430086086008899871080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-4-[tert-butyl-[(4-chlorophenyl)methyl]amino]-4-oxo-but-2-enoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-4-[tert-butyl-[(4-chlorophenyl)methyl]amino]-4-oxo-2-butenoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-4-[tert-butyl-[(4-chlorophenyl)methyl]amino]-4-oxobut-2-enoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-4-[tert-butyl-[(4-chlorophenyl)methyl]amino]-4-oxidanylidene-but-2-enoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-4-[tert-butyl-(4-chlorobenzyl)amino]-4-keto-but-2-enoic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H18ClNO3/c1-15(2,3)17(13(18)8-9-14(19)20)10-11-4-6-12(16)7-5-11/h4-9H,10H2,1-3H3,(H,19,20)/b9-8+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FUFKALRUTVVYKQ-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 295.097521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H18ClNO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 295.76132 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)N(CC1=CC=C(C=C1)Cl)C(=O)C=CC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)N(CC1=CC=C(C=C1)Cl)C(=O)/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 57.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 295.097521 20 0 0 0 1 1 0 0 1 1