42606549 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 8 8 8 8 8 7 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 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 8 12 11 19 12 19 27 20 27 54 8 10 12 28 9 29 11 30 31 13 32 33 14 34 15 35 36 16 37 38 17 39 40 18 41 42 21 43 44 23 45 46 20 22 47 24 48 49 25 26 50 51 52 53 61 62 63 55 56 57 58 59 60 64 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 12 10 28 2 1 8 1 9 7 29 2 1 11 2 14 9 34 2 1 20 6 19 22 47 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 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 8.0191 10.3992 6.312 11.624 14.7112 13.0382 7.0191 8.0191 8.7262 6.312 9.6921 7.0191 5.3461 9.951 4.639 10.9169 3.673 11.1757 11.3652 12.0723 2.9659 11.8135 12.1416 2 12.5206 10.8475 13.7453 6.4463 8.5919 8.9882 8.2183 6.8199 6.05 9.5317 4.8382 5.6081 9.3333 9.8969 5.1468 4.3769 11.5345 10.9709 3.1652 3.9351 10.5581 11.1217 12.2327 3.4738 2.7039 12.4123 11.9812 12.7405 12.3021 13.1987 12.959 12.959 12.0822 11.008 10.2487 10.6871 1.8395 1.4011 2.1605 13.5848 -1.6378 0.5176 -2.3449 -0.7071 1.1554 0.7071 -0.6378 -0.6378 0.0694 0.0694 -0.1895 -1.6378 -0.1895 -1.1554 0.5176 -1.4142 0.2588 -2.3801 0.2588 0.9659 0.9659 1.9318 -2.639 0.7071 2.639 2.1907 1.4142 -0.875 -0.875 0.6313 0.425 0.425 0.6313 0.4094 -0.5451 -0.7514 -1.2094 -1.773 0.8733 1.0796 -1.3602 -0.7966 -0.0968 -0.3031 -2.4342 -2.9978 0.3671 1.3215 1.5278 1.7714 -3.2378 -2.7994 -2.0401 0.1082 2.2005 3.0774 3.0774 2.7895 2.3511 1.5918 1.306 0.5466 0.1082 2.0131 5 6 5 3 7 8 11 20 10 9 2 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000480000000000000000000000000000000000001E00100000000D3CE18006020802C0040008000090980000000000000000008188000002001600002007000005360010000188ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]pentyl] 2-formamido-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-3-methylbutanoic acid [(2S)-1-[(2S,3S)-3-hexyl-4-oxo-2-oxetanyl]hexan-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</I>)-1-[(2<I>S</I>,3<I>S</I>)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] 2-formamido-3-methylbutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]hexan-2-yl] 2-formamido-3-methylbutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S)-1-[(2S,3S)-3-hexyl-4-oxidanylidene-oxetan-2-yl]hexan-2-yl] 2-formamido-3-methyl-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-3-methyl-butyric acid [(1S)-1-[[(2S,3S)-3-hexyl-4-keto-oxetan-2-yl]methyl]pentyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H37NO5/c1-5-7-9-10-12-17-18(27-20(17)24)13-16(11-8-6-2)26-21(25)19(15(3)4)22-14-23/h14-19H,5-13H2,1-4H3,(H,22,23)/t16-,17-,18-,19?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IDTHXHIEWZCIAY-CMIFXSJHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.26717328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H37NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC1C(OC1=O)CC(CCCC)OC(=O)C(C(C)C)NC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](CCCC)OC(=O)C(C(C)C)NC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.26717328 27 4 3 1 0 0 0 0 1 -1