70060018 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 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 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 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 26 26 26 26 27 27 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 38 38 38 38 39 39 40 40 40 40 41 41 42 42 43 43 43 43 44 44 45 45 46 46 46 47 47 48 48 49 49 50 50 52 52 53 53 58 58 59 59 60 36 85 36 37 86 37 51 113 54 116 55 117 51 56 118 54 56 57 24 28 71 25 79 80 30 81 82 33 83 84 39 102 103 42 106 107 44 108 109 57 114 115 22 23 28 25 61 62 24 31 32 36 63 27 29 64 65 30 66 67 68 33 69 70 37 72 34 73 35 74 75 76 35 77 78 39 41 87 88 51 89 42 45 90 91 47 48 54 92 44 46 93 94 56 95 49 50 57 96 97 52 98 53 99 58 100 59 101 55 104 55 105 60 110 60 111 112 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 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 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 25 14 22 36 63 3 1 30 15 27 37 72 3 1 39 17 38 51 89 3 1 42 18 40 54 92 3 1 44 19 43 56 95 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 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 12.4044 10.758 4.0747 3.2087 17.7312 10.9029 15.9991 15.9991 11.3359 9.1709 10.4699 9.6039 9.826 11.783 1.4766 0.6106 17.7312 10.9029 8.7379 7.8718 9.826 10.1367 8.8798 8.8798 11.1152 1.4766 2.3426 10.4096 1.4766 2.3426 8.0138 8.0138 0.6106 7.1478 7.1478 11.4259 3.2087 15.9991 16.8652 9.1709 15.9991 10.0369 9.6039 9.6039 9.1709 8.7379 16.8652 15.1331 8.3048 10.0369 16.8652 16.8652 15.1331 10.0369 15.9991 10.4699 8.7379 8.3048 10.0369 9.1709 10.1161 9.5229 10.9226 1.2646 0.866 2.5547 2.9532 11.0296 1.6887 2.0872 10.0186 2.3426 8.0138 8.0138 0.3985 0 6.6108 6.6108 12.3897 11.5904 0.9397 1.4766 0.0736 1.1475 12.597 4.6116 15.7871 15.3885 17.4021 8.9588 8.5603 10.5738 9.8159 10.2145 9.6039 8.5258 8.1273 17.4021 14.5962 7.7679 10.5738 18.2681 17.7312 17.4021 14.5962 11.4399 10.9029 8.2009 8.7379 7.7679 10.5738 9.1709 17.7312 7.8718 7.3349 10.9029 15.4622 11.8729 11.8574 12.3955 11.748 13.248 13.188 20.0659 7.188 13.188 3.62 20.0659 5.12 0.62 7.9345 9.9564 12.248 7.748 11.188 18.0659 4.12 0.62 9.5439 10.4944 9.2392 8.2392 10.7007 10.248 10.748 8.7392 9.248 11.748 9.7392 7.7392 8.748 9.2392 8.2392 11.6512 12.248 11.188 11.688 18.0659 10.188 18.5659 2.62 3.62 17.0659 2.12 9.688 9.688 16.5659 16.5659 12.688 8.688 8.688 19.5659 8.188 4.12 1.12 15.5659 15.5659 15.0659 11.1141 10.5818 10.1113 10.8306 10.1403 10.1654 10.8556 8.7392 8.6654 9.3556 7.3451 12.368 10.3592 7.1192 9.3306 8.6403 9.5492 7.9292 10.0842 9.367 11.938 12.868 7.438 7.438 12.4467 12.058 11.7706 11.0803 11.998 18.6485 17.9583 18.8759 2.0374 2.7277 4.24 2.7026 2.0123 9.998 9.998 16.8759 16.8759 11.498 10.568 8.378 8.378 18.3759 17.4459 3.81 4.74 15.2559 15.2559 14.4459 13.808 0 0.93 20.6859 6.878 3.93 8 8 8 8 8 8 8 3 3 8 8 8 3 8 8 3 3 8 8 8 8 8 8 8 8 8 8 13 13 21 21 23 23 24 25 30 31 32 34 39 41 41 42 44 45 45 47 48 49 50 52 53 58 59 24 28 23 28 24 31 32 14 15 34 35 35 17 47 48 18 19 49 50 52 53 58 59 55 55 60 60 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 825 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000000000001600000003060C000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C0082802031222008D9A1BE6C980A26F2C2919384700864D011C8D8079CDFF28EA0000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-phenyl-propanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-phenylpropanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1<I>H</I>-indol-3-yl)propanoic acid;2-amino-3-phenylpropanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-phenylpropanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-3-(4-hydroxyphenyl)propanoic acid;2-azanyl-3-(1H-indol-3-yl)propanoic acid;2-azanyl-3-phenyl-propanoic acid;2,6-bis(azanyl)hexanoic acid;2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-(4-hydroxyphenyl)propionic acid;2-amino-3-(1H-indol-3-yl)propionic acid;2-amino-3-phenyl-propionic acid;2,6-diaminohexanoic acid;2,5-diamino-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H12N2O2.C9H11NO3.C9H11NO2.C6H14N2O2.C5H10N2O3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYKIZKKEAZMFMW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 842.41741932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H58N8O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 842.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)N)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)N)C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 422 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 842.41741932 60 5 0 5 0 0 0 0 5 -1