65057103 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 19 19 20 9 14 16 40 16 6 7 8 9 15 9 10 21 11 12 22 13 23 24 25 26 27 28 29 30 31 32 33 16 34 35 15 17 18 19 36 20 37 20 38 39 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 4 9 10 21 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 4.6783 6.7619 5.2619 6.7619 4.6783 6.2619 7.7619 6.2619 5.2619 6.7619 8.2619 8.2619 6.7619 3.732 3.732 6.2619 2.866 2.866 2 2 6.8819 7.4519 5.7869 5.7869 7.2988 7.0719 6.2249 7.7249 8.5719 8.7988 8.7988 8.5719 7.7249 7.2368 7.2368 2.866 2.866 1.4631 1.4631 6.4519 2.7383 -2.3966 -1.5306 1.0675 1.1288 1.9335 1.0675 0.2015 1.9335 2.7996 0.2015 1.9335 -0.6645 2.4335 1.4335 -1.5306 2.9335 0.9335 2.4335 1.4335 1.9335 0.5306 0.6 -0.197 2.4896 3.3365 3.1096 -0.1085 -0.3355 0.5115 1.6235 2.4705 2.2435 -1.0631 -0.266 3.5535 0.3135 2.7435 1.1235 -2.9335 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 14 14 15 17 18 19 9 14 9 15 10 15 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000005801F000001E04000800000828C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860AAE09191946008628000E8C8071000000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-yl)ethyl-isopropyl-amino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-ylamino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-yl)ethyl-propan-2-yl-amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-yl)ethyl-isopropyl-amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N2O2S/c1-10(2)17(9-8-14(18)19)11(3)15-16-12-6-4-5-7-13(12)20-15/h4-7,10-11H,8-9H2,1-3H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DCLDQVJRHVSFBS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCC(=O)O)C(C)C1=NC2=CC=CC=C2S1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N(CCC(=O)O)C(C)C1=NC2=CC=CC=C2S1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.12454906 20 1 0 1 0 0 0 0 1 -1