70569976 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 16 8 8 8 8 7 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 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 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 23 23 23 24 24 25 25 25 26 26 26 24 25 22 23 22 27 61 27 8 15 30 26 59 60 9 10 11 13 12 14 16 17 28 18 19 29 20 31 20 32 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 24 50 51 52 53 54 55 56 27 57 58 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 15 6 21 22 33 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 7.9047 8.8482 7.5214 0.5369 1.403 8.807 3.135 8.807 9.673 7.9409 10.539 7.0749 9.673 7.9409 9.149 11.405 11.1818 6.2089 7.0749 8.807 10.1338 8.5062 8.2054 8.5474 8.2467 2.269 1.403 10.1405 7.0749 8.27 10.2099 7.404 8.5384 11.095 11.942 11.715 11.6567 11.5803 10.7069 5.8989 5.672 6.5189 7.6949 7.0749 6.4549 8.807 10.2414 10.7444 10.0261 7.6685 7.8069 9.0844 8.946 8.8293 8.4587 7.6641 2.6675 1.8705 3.672 3.135 0 8.7372 6.2654 5.1521 5.6423 4.1423 3.62 5.1423 2.62 2.12 2.12 2.62 2.62 1.12 1.12 4.5597 2.12 3.386 2.12 3.62 0.62 4.7333 5.3257 7.0315 7.9712 9.6769 5.6423 5.1423 3.095 2 3.93 0.81 0.81 4.452 1.5831 1.81 2.6569 2.9875 3.861 3.7846 2.6569 1.81 1.5831 3.62 4.24 3.62 0 4.1228 4.841 5.3439 7.3415 6.5565 7.6612 8.4461 9.4648 10.2595 9.889 6.1172 6.1172 5.4523 4.5223 5.3323 8 8 8 8 8 8 6 8 8 9 10 13 14 15 9 10 13 14 20 20 6 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800400000000000000000000000000000000000300000000000000000010000001E04100800000D28E5D806B2C882C00608880224D248008200002100100888818844880A2022C091B1872008609000D8C8071080C00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2,6-diisopropylanilino)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-[2,6-di(propan-2-yl)anilino]propanoic acid 2-(methylthio)ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-methylsulfanylethyl (2<I>S</I>)-2-[2,6-di(propan-2-yl)anilino]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-[2,6-di(propan-2-yl)anilino]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanylethanoic acid;2-methylsulfanylethyl (2S)-2-[[2,6-di(propan-2-yl)phenyl]amino]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-(2,6-diisopropylanilino)propionic acid 2-(methylthio)ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H29NO2S.C2H5NO2/c1-12(2)15-8-7-9-16(13(3)4)17(15)19-14(5)18(20)21-10-11-22-6;3-1-2(4)5/h7-9,12-14,19H,10-11H2,1-6H3;1,3H2,(H,4,5)/t14-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 STEDTDUHDDKEMV-UQKRIMTDSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.22392874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=C(C(=CC=C1)C(C)C)NC(C)C(=O)OCCSC.C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](C(=O)OCCSC)NC1=C(C=CC=C1C(C)C)C(C)C.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.22392874 27 1 1 0 0 0 0 0 2 -1