104778 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 52 53 54 55 8 8 8 8 8 8 8 8 7 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 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 20 20 20 20 21 21 22 22 24 24 25 25 26 26 28 29 29 16 45 16 19 51 23 52 27 53 28 54 30 55 27 10 12 36 43 44 22 48 49 13 14 16 15 31 32 33 34 35 17 18 19 37 21 38 23 22 24 39 40 23 41 27 42 25 26 28 46 29 47 30 30 50 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 12 9 14 13 16 2 1 22 11 20 27 42 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 46 47 48 49 50 51 52 53 54 55 1.635 3.135 0.5369 2.269 4.434 0.9699 2.702 2.702 4.001 4.8671 4.434 3.135 2.269 3.635 2.269 2.635 1.403 3.135 1.403 2.702 3.135 3.568 2.269 2.702 1.836 3.568 3.568 1.836 3.568 2.702 2.0569 1.6584 3.0981 3.945 4.172 4.001 0.866 3.672 2.49 2.0914 3.672 3.568 5.404 4.8671 1.325 1.299 4.105 4.971 4.434 4.105 0 2.8059 4.434 0.433 3.2389 5.676 6.542 1.31 0.31 14.8521 9.852 8.852 14.8521 5.31 4.81 12.8521 4.81 4.31 3.944 3.31 5.676 2.81 2.81 1.81 12.8521 1.81 13.3521 1.31 11.8521 11.3521 11.3521 14.3521 10.3521 10.3521 9.852 4.8926 4.2023 3.634 3.407 4.254 5.93 3.12 3.12 13.4347 12.7444 1.5 12.7321 5.12 4.19 6.213 11.6621 11.6621 13.1621 12.2321 10.0421 1.62 0 15.4721 10.1621 8.542 5 8 8 8 8 8 8 5 8 8 8 8 8 8 12 15 15 17 18 19 21 22 24 24 25 26 28 29 9 17 18 19 21 23 23 11 25 26 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C00000000000000000000000000000000000000306000000000000000014000001E00180800000CACC19804320E80620200880220D2080002000020200218A8818688880B263282911380700124D01109980798D8F18E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propanoic acid 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;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2<I>S</I>)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoic acid;(2S)-3-[3,4-bis(oxidanyl)phenyl]-2-diazanyl-2-methyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/t10-;6-/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IVTMXOXVAHXCHI-YXLMWLKOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.16416476 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H25N3O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1CC(C(=O)O)N)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)NN.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 220 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 423.16416476 30 2 2 0 0 0 0 0 2 -1