2724632 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 16 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 24 24 26 26 26 24 26 12 23 23 25 44 25 21 23 41 8 9 12 27 10 13 11 14 11 15 16 28 29 17 30 18 31 19 32 20 33 19 34 20 35 36 37 22 25 38 24 39 40 42 43 45 46 47 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 6 22 25 38 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 4.5274 5.3934 4.5274 7.1254 7.9915 6.2594 4.5274 5.3364 3.7183 5.0274 4.0274 4.5274 6.3518 2.7029 5.7123 3.3424 7.0547 2 6.7328 2.3219 6.2594 5.3934 5.3934 5.3934 7.1254 4.5274 5.0798 4.3153 3.9168 6.5365 2.5182 5.5139 3.5408 7.6607 1.394 7.1459 1.9088 6.7964 4.7828 5.1813 6.7964 6.004 5.6054 7.6624 5.1474 4.5274 3.9074 3.6618 -0.8382 0.6618 3.1618 1.6618 0.6618 -2.3382 -2.926 -2.926 -3.877 -3.877 -1.3382 -2.6938 -2.6938 -4.6618 -4.6618 -3.4624 -3.4624 -4.4531 -4.4531 1.6618 2.1618 0.1618 3.1618 2.1618 4.6618 -2.0567 -0.7556 -1.4459 -2.1019 -2.1019 -5.2492 -5.2492 -3.3312 -3.3312 -4.9154 -4.9154 1.3518 2.2694 1.5792 0.3518 3.0541 3.7444 3.4718 4.6618 5.2818 4.6618 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 9 9 10 11 13 14 15 16 17 18 21 10 13 11 14 15 16 17 18 19 20 19 20 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 478 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3800400000000000000000000000000180000000306000000000000060014000001E04100800000D28E5D806B20882C00608880220D218000200002000100888818800890A2032A011308C600024D60118880780C0F00E80000000001000000000000000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[9H-fluoren-9-ylmethoxy(oxo)methyl]amino]-4-(methylthio)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-(9<I>H</I>-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(methylthio)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BUBGAUHBELNDEW-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.11912932 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.11912932 26 1 1 0 0 0 0 0 1 14