44329042 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 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 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 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 13 42 13 14 43 14 19 20 10 36 37 8 9 10 29 9 11 30 13 31 12 14 16 32 33 15 34 35 17 18 38 39 40 41 19 21 20 22 23 24 25 44 26 45 27 46 28 47 27 48 28 49 50 51 1 1 2 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 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 7 8 9 10 29 1 1 8 7 9 11 30 1 1 9 7 13 8 31 2 1 10 6 7 12 14 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 9.1301 8.2641 4.0321 5.5321 4.666 6.0321 6.3981 6.8981 7.3981 5.5321 6.8981 4.666 8.2641 5.0321 4.666 7.7641 5.5321 3.8 5.5321 3.8 6.426 2.9061 6.426 2.9061 7.3321 2 7.3321 2 6.6181 7.497 7.2376 6.686 6.2875 4.454 4.0555 6.6521 5.7221 5.203 8.0741 8.301 7.4541 9.6671 3.7221 6.4188 2.9132 6.4188 2.9132 7.8678 1.4643 7.8678 1.4643 0.8343 -0.6657 1.2003 2.0664 -3.1657 -0.5317 0.8343 1.7003 0.8343 0.3343 2.7003 -0.1657 0.3343 1.2003 -1.1657 3.2003 -1.6657 -1.6657 -2.6657 -2.6657 -1.131 -1.131 -3.2003 -3.2003 -1.6449 -1.6449 -2.6865 -2.6865 0.0133 1.8608 0.2354 3.283 2.5927 0.4169 -0.2733 -0.5317 -1.0686 -0.8557 2.6634 3.5103 3.7373 0.5243 1.7373 -0.5111 -0.5111 -3.8203 -3.8203 -1.3328 -1.3328 -2.9986 -2.9986 6 6 6 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 17 17 18 18 19 20 21 22 23 24 25 26 29 11 13 14 19 21 20 22 23 24 25 26 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800000000000000000000001800000000000000346080000000000000914000001E00100800000D8C819800320E80400600880220D208000208002020000888018608880E263284B11A827820A4D01108A807BCFFF19E80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethyl-cyclopropanecarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethyl-1-cyclopropanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>S</I>,3<I>S</I>)-2-[1-amino-1-carboxy-2-(9<I>H</I>-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3S)-2-[2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9H-xanthen-9-yl)propan-2-yl]-3-ethyl-cyclopropane-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethyl-cyclopropanecarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23NO5/c1-2-12-18(20(24)25)19(12)22(23,21(26)27)11-15-13-7-3-5-9-16(13)28-17-10-6-4-8-14(15)17/h3-10,12,15,18-19H,2,11,23H2,1H3,(H,24,25)(H,26,27)/t12-,18+,19+,22?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NBAKIHCDPVZWRB-LFNZXSRPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.15762283 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@H]1[C@@H]([C@H]1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.15762283 28 4 3 1 0 0 0 0 1 -1