4138 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 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 14 14 10 26 10 13 27 15 28 6 21 22 7 9 10 8 16 17 11 12 18 19 20 13 23 14 24 15 15 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 6 5 7 9 10 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 6.001 6.8671 2.5369 4.269 4.635 5.135 4.269 4.269 5.635 6.001 3.403 5.135 3.403 5.135 4.269 4.0569 3.6584 5.0981 5.945 6.172 4.015 4.945 2.866 5.672 5.672 6.538 2 4.8059 3 1.5 -2 -3 2.366 1.5 1 0 0.634 2 -0.5 -0.5 -1.5 -1.5 -2 1.5826 0.8923 0.324 0.097 0.944 2.366 2.903 -0.19 -0.19 -1.81 3.31 -1.69 -3.31 3 8 8 8 8 8 8 6 8 8 11 12 13 14 10 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723800000000000000000000000000000000000000300000000000000000010000001E00100800000C8C819800320E80400200880220D208000200002020000888018688880B263282911380700124D01109980798D8F18E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-azanyl-3-[3,4-bis(oxidanyl)phenyl]-2-methyl-propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-amino-3-(3,4-dihydroxyphenyl)-2-methyl-propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CJCSPKMFHVPWAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 211.084458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H13NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 211.21452 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 104 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 211.084458 15 1 0 1 0 0 0 0 1 18