71296117 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 27 28 30 30 30 3 4 8 20 17 22 29 66 29 12 14 44 18 54 10 11 12 31 13 32 33 15 34 35 36 37 14 38 39 40 41 16 42 43 17 45 46 47 48 19 29 49 23 50 51 21 52 53 24 55 56 27 28 25 26 30 57 58 27 59 28 60 61 62 63 64 65 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 9 10 11 12 31 3 1 18 8 19 29 49 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8.5991 6.8671 8.0991 9.0991 9.4651 8.5991 2.5369 7.7331 4.269 4.269 5.135 3.403 3.403 2.5369 5.135 6.001 6.001 7.7331 6.8671 9.4651 9.4651 6.8671 6.8671 10.3312 7.7331 6.001 7.7331 6.001 8.5991 10.3312 4.269 4.481 4.8796 5.3471 5.7456 3.8015 3.0044 3.0044 3.8015 1.9264 2.3249 4.923 4.5244 2 6.2131 6.6116 5.789 5.3905 8.27 6.655 6.2565 9.6772 10.0757 7.1962 9.2531 8.8546 10.5432 10.9417 8.27 5.4641 8.27 5.4641 10.9512 10.3312 9.7112 10.0021 4 -2 4.866 3.134 2.5 1 -5.5 3.5 -5.5 -6.5 -5 -5 -7 -6.5 -4 -3.5 -2.5 2.5 2 4.5 5.5 -1 1 6 0.5 0.5 -0.5 -0.5 2 7 -4.88 -7.0826 -6.3923 -5.5826 -4.8923 -4.525 -4.525 -7.475 -7.475 -6.3923 -7.0826 -3.4174 -4.1077 -5.19 -4.0826 -3.3923 -1.9174 -2.6077 2.81 2.5826 1.8923 3.9174 4.6077 3.81 6.0826 5.3923 5.4174 6.1077 0.81 0.81 -0.81 -0.81 7 7.62 7 2.19 3 6 8 8 8 8 8 8 9 18 22 22 23 23 25 26 11 8 27 28 25 26 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 585 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B38004000000000000000000000000000000000003C4000000000000000010000001E04104800000D2CE5D806B20E82C00602880220D208704208002020000888818E08880E263284B11B867820A4D01188A80798C8B08E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidyl)butoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidinyl)butoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)phenyl]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)phenyl]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-3-ylbutoxy)phenyl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(butylsulfonylamino)-3-[4-[4-(3-piperidyl)butoxy]phenyl]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H36N2O5S/c1-2-3-15-30(27,28)24-21(22(25)26)16-18-9-11-20(12-10-18)29-14-5-4-7-19-8-6-13-23-17-19/h9-12,19,21,23-24H,2-8,13-17H2,1H3,(H,25,26)/t19?,21-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PVMFDIYCNFPMHT-QWAKEFERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.23449343 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H36N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCCNC2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCCNC2)C(=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 2021.05.07 440.23449343 30 2 1 1 0 0 0 0 1 -1