23497 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 8 8 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 12 13 13 15 15 15 11 15 12 24 11 14 28 7 21 22 7 8 16 17 11 18 9 10 12 19 13 20 14 14 23 25 26 27 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 7 5 6 11 18 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 6.001 2.5369 4.269 4.269 6.001 4.269 5.135 4.269 3.403 5.135 5.135 3.403 5.135 4.269 6.001 4.0569 3.6584 5.135 2.866 5.672 6.538 6.001 5.672 2 6.621 6.001 5.381 4.8059 2.655 -2.345 2.655 -3.345 0.655 0.655 1.155 -0.345 -0.845 -0.845 2.155 -1.845 -1.845 -2.345 3.655 1.2376 0.5473 0.535 -0.535 -0.535 0.965 0.035 -2.155 -2.035 3.655 4.275 3.655 -3.655 5 8 8 8 8 8 8 7 8 8 9 10 12 13 5 9 10 12 13 14 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 222 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C2CC19806320E80400600880220D208000200002020000888818688880B263282911381700124D01109980798D8B18E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2<I>S</I>)-2-amino-3-(3,4-dihydroxyphenyl)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XBBDACCLCFWBSI-ZETCQYMHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.08445790 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H13NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C(CC1=CC(=C(C=C1)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 211.08445790 15 1 1 0 0 0 0 0 1 -1