44568340 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 8 8 8 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 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 17 17 18 18 19 19 20 20 20 21 21 21 14 35 14 16 37 16 22 43 22 10 11 28 9 10 12 23 11 13 24 14 25 26 27 16 29 30 15 17 31 32 33 18 34 19 36 20 38 21 22 39 40 41 42 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 9 10 12 23 1 1 9 8 13 11 24 2 1 10 7 8 14 25 1 1 20 19 21 22 39 1 1 13 9 15 17 34 18 2 1 18 17 36 19 38 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 39 40 41 42 43 10.4193 11.1895 10.5572 11.2617 2.6166 2.7976 8.4513 8.9513 7.9513 9.2603 7.6423 9.5391 7.3635 10.2114 7.7703 10.4526 6.369 5.7812 4.7867 4.1989 4.6056 3.2044 8.6698 7.3389 9.3573 7.0759 7.3323 8.4513 9.4959 9.9293 8.3367 8.0224 7.2039 6.1168 11.009 6.0334 11.1236 4.5345 3.8345 5.172 4.8578 4.0392 2 -2.5891 -1.403 1.8594 0.2771 2.5716 0.8491 -1.8897 -0.3509 -0.3509 -1.3019 -1.3019 0.4582 0.4582 -1.6109 1.3717 0.8649 0.3536 1.1626 1.0581 1.8671 2.7807 1.7626 0.2016 -0.4479 -1.9143 -1.0497 -1.8389 -2.5097 1.0766 -0.0237 1.1195 1.9381 1.6239 -0.2128 -2.7807 1.729 2.1116 0.4917 2.3687 2.5285 3.3471 3.0328 2.5068 6 6 5 6 8 9 10 20 12 13 14 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 510 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723800000000000000000000000000000160000000000000000000000000000000001E00100800000D28C18004020802C00200880220D208000000002000000808818800080A001200812004400004D000988003BC7F020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S)-3-(carboxymethyl)-4-[(1E,3E,5R)-5-carboxy-1-methyl-hexa-1,3-dienyl]pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S)-4-[(2E,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>S</I>)-4-[(2<I>E</I>,4<I>E</I>,6<I>R</I>)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S)-4-[(2E,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S)-3-(2-hydroxy-2-oxoethyl)-4-[(2E,4E,6R)-6-methyl-7-oxidanyl-7-oxidanylidene-hepta-2,4-dien-2-yl]pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S)-3-(carboxymethyl)-4-[(1E,3E,5R)-5-carboxy-1-methyl-hexa-1,3-dienyl]proline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4+/t9-,10+,11-,13+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VZFRNCSOCOPNDB-JIUSADRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.13688739 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H21NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=CC=C(C)C1CNC(C1CC(=O)O)C(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H](/C=C/C=C(\C)/[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.13688739 22 4 4 0 2 2 0 0 1 -1