68467183 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 15 42 15 21 44 23 45 7 11 29 12 14 35 8 15 26 9 27 28 10 14 12 17 13 30 31 18 16 32 33 34 21 22 19 36 20 37 20 38 39 24 23 40 25 25 41 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 7 5 8 15 26 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 7.6138 6.3246 8.903 10.1456 6.2781 4.6783 5.9674 4.9889 4.6783 3.732 7.2566 3.732 7.5673 5.2619 6.6353 8.5458 2.866 2.866 2 2 9.2136 8.8564 9.8349 10.1921 10.5028 5.5534 4.9684 4.3751 5.864 7.2772 7.8704 7.5467 6.9534 5.8819 4.8709 2.866 2.866 1.4631 1.4631 8.4424 10.6062 8.0279 11.1095 9.317 10.7523 -1.1346 -2.2914 0.0221 3.8242 0.354 -3.3627 -0.5965 -0.8028 -1.7533 -2.058 0.5602 -3.058 1.5107 -2.558 -1.3408 1.7169 -1.558 -3.558 -2.058 -3.058 0.9726 2.6675 2.8737 1.1789 2.1294 -0.1351 -0.1831 -0.7154 0.8155 -0.0595 0.4729 2.1304 1.5981 -2.558 -3.9521 -0.938 -4.178 -1.748 -3.368 3.1289 0.7174 -1.5961 2.2572 -0.4393 3.9521 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 9 9 10 10 12 16 16 17 18 19 21 22 23 24 12 14 5 10 14 12 17 18 21 22 19 20 20 24 23 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 447 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380000000000000000000000000000016000000030600000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80334F74C0082802031222008D9A1BE6C980A26F2C291B384700864D011D8D807F8D9F28E81000100000A00000200020000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1<I>H</I>-indol-3-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-[2,5-bis(oxidanyl)phenyl]ethylamino]-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-(2,5-dihydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O4/c22-14-5-6-18(23)12(9-14)7-8-20-17(19(24)25)10-13-11-21-16-4-2-1-3-15(13)16/h1-6,9,11,17,20-23H,7-8,10H2,(H,24,25)/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IWFPCKGCXJDSRL-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NCCC3=C(C=CC(=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NCCC3=C(C=CC(=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.14230712 25 1 1 0 0 0 0 0 1 -1