69643413 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 24 24 24 24 25 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 36 36 37 37 38 38 39 39 23 63 23 34 72 35 73 40 74 41 75 34 35 16 18 46 17 51 52 26 64 65 27 66 67 14 15 18 17 42 43 16 19 20 23 44 45 21 47 22 48 22 49 50 26 28 53 54 27 29 55 56 34 57 35 58 30 32 31 33 36 59 37 60 38 61 39 62 40 68 41 69 40 70 41 71 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 17 10 14 23 44 1 1 26 11 24 34 57 1 1 27 12 25 35 58 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 11.4644 9.818 9.9629 3.135 8.2309 1.403 8.2309 1.403 8.886 10.843 9.9629 3.135 8.886 9.1967 7.9398 7.9398 10.1752 9.4696 7.0738 7.0738 6.2078 6.2078 10.4859 8.2309 1.403 9.0969 2.269 8.2309 1.403 9.0969 2.269 7.3649 0.5369 9.0969 2.269 9.0969 2.269 7.3649 0.5369 8.2309 1.403 9.1761 8.5829 9.9826 10.0896 9.0786 7.0738 7.0738 5.6708 5.6708 11.4497 10.6504 8.0188 7.6203 1.1909 0.7924 9.6338 2.269 9.6338 2.8059 6.8279 0 11.657 10.4999 9.9629 3.672 3.135 9.6338 2.8059 6.8279 0 9.9629 3.135 7.694 0.866 4.7382 5.2763 13.6364 9.9732 7.6364 3.9732 13.6364 9.9732 0.8153 2.8372 11.6364 7.9732 2.4247 3.3752 2.12 1.12 3.5815 1.62 2.62 0.62 2.12 1.12 4.532 11.6364 7.9732 12.1364 8.4732 10.6364 6.9732 10.1364 6.4732 10.1364 6.4732 13.1364 9.4732 9.1364 5.4732 9.1364 5.4732 8.6364 4.9732 3.9949 3.4626 2.9922 1.62 0.2259 3.24 0 2.43 0.81 2.965 2.2478 12.219 11.5287 8.5558 7.8655 12.4464 7.8532 10.4464 6.7832 10.4464 6.7832 5.3275 11.9464 11.0164 8.2832 7.3532 8.8264 5.1632 8.8264 5.1632 14.2564 10.5932 7.3264 3.6632 8 8 8 8 8 8 8 5 8 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 13 13 15 15 16 17 19 20 21 26 27 28 28 29 29 30 31 32 33 36 37 38 39 16 18 15 18 16 19 20 10 21 22 22 11 12 30 32 31 33 36 37 38 39 40 41 40 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80334F74C0082802031222008D9A1BE6C980A26F2C2919384700864D011C8D80798D9F28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-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-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-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-amino-3-(4-hydroxyphenyl)propanoic acid;(2<I>S</I>)-2-amino-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-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-amino-3-(4-hydroxyphenyl)propionic acid;(2S)-2-amino-3-(1H-indol-3-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2.2C9H11NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,6,9,13H,5,12H2,(H,14,15);2*1-4,8,11H,5,10H2,(H,12,13)/t9-;2*8-/m000/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UOVZILKIQHPCSB-LQXISAOUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.23766406 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34N4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.C1=CC(=CC=C1CC(C(=O)O)N)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)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 246 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 566.23766406 41 3 3 0 0 0 0 0 3 -1