71296116 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 67 68 17 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 2 2 2 2 3 3 6 6 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 29 31 31 31 68 4 5 9 21 18 22 30 67 30 13 15 45 19 55 11 12 13 32 14 33 34 16 35 36 37 38 15 39 40 41 42 17 43 44 18 46 47 48 49 20 30 50 23 51 52 24 53 54 26 27 28 29 25 56 57 31 58 59 28 60 29 61 62 63 64 65 66 1 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 11 12 13 32 3 1 19 9 20 30 50 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 67 68 11.0248 6.6728 4.9407 6.1728 7.1728 7.5388 6.6728 0.6106 5.8067 2.3426 2.3426 3.2087 1.4766 1.4766 0.6106 3.2087 4.0747 4.0747 5.8067 4.9407 7.5388 4.9407 4.9407 7.5388 8.4048 5.8067 4.0747 5.8067 4.0747 6.6728 8.4048 2.8796 2.5547 2.9532 3.4207 3.8192 1.8751 1.0781 1.0781 1.8751 0 0.3985 2.9966 2.5981 0.0736 4.2867 4.6853 3.8626 3.4641 6.3437 4.7287 4.3301 7.7508 8.1494 5.2698 7.3267 6.9282 8.6169 9.0154 6.3437 3.5378 6.3437 3.5378 9.0248 8.4048 7.7848 8.0757 12.0248 7.2975 11.4749 5.475 12.341 10.6089 9.975 8.475 1.975 10.9749 1.975 0.9749 2.475 2.475 0.4749 0.9749 3.475 3.975 4.975 9.975 9.475 11.9749 6.475 8.475 12.9749 13.4749 6.975 6.975 7.975 7.975 9.475 14.4749 1.665 0.3923 1.0826 1.8923 2.5826 2.9499 2.9499 0 0 1.0826 0.3923 4.0576 3.3673 2.2849 3.3923 4.0826 5.5576 4.8673 10.2849 10.0576 9.3673 11.3923 12.0826 11.2849 13.5576 12.8673 12.8923 13.5826 6.665 6.665 8.285 8.285 14.4749 15.0949 14.4749 9.6649 7.2975 3 6 8 8 8 8 8 8 10 19 22 22 23 23 26 27 12 9 26 27 28 29 28 29 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 4 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 00000371F07B38004400000000000000000000000000000000003C4000000000000000010000001E04104800000D2CE5D806B20E82C00602880220D208704208002020000888818E08880E263284B11B867820A4D01188A80798C8B08E20000000000000004000000000000000000000000000 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H36N2O5S.ClH/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);1H/t19?,21-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FKUXAOWYFDAISI-ANQAEFHNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.2111712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H37ClN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1 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.Cl 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.Cl 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 2021.05.07 476.2111712 31 2 1 1 0 0 0 0 2 -1