C100H145N9O28S7Si2 — CID 160980004
(2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;benzyl (3R)-thiomorpholine-3-carboxylate;2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyridine-3-carboxylic acid;[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)thiomorpholin-4-yl]methanone;dibenzyl (3R)-thiomorpholine-3,4-dicarboxylate;2,6-dihydroxybenzaldehyde;(2R)-3-(2-hydroxyethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid;oxirane;(3R)-thiomorpholine-3-carboxylic acid (PubChem CID 160980004) has the molecular formula C100H145N9O28S7Si2 and a molecular weight of 2201.94 g/mol. Its IUPAC name is (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;benzyl (3R)-thiomorpholine-3-carboxylate;2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyridine-3-carboxylic acid;[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)thiomorpholin-4-yl]methanone;dibenzyl (3R)-thiomorpholine-3,4-dicarboxylate;2,6-dihydroxybenzaldehyde;(2R)-3-(2-hydroxyethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid;oxirane;(3R)-thiomorpholine-3-carboxylic acid.
| Compound Name | (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;benzyl (3R)-thiomorpholine-3-carboxylate;2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyridine-3-carboxylic acid;[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)thiomorpholin-4-yl]methanone;dibenzyl (3R)-thiomorpholine-3,4-dicarboxylate;2,6-dihydroxybenzaldehyde;(2R)-3-(2-hydroxyethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid;oxirane;(3R)-thiomorpholine-3-carboxylic acid |
|---|---|
| PubChem CID | 160980004 |
| Molecular Formula | C100H145N9O28S7Si2 |
| Molecular Weight | 2201.94 g/mol |
| Exact Mass | 2199.78 |
| IUPAC Name | (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;benzyl (3R)-thiomorpholine-3-carboxylate;2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyridine-3-carboxylic acid;[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-pyridinyl]-[(3R)-3-(hydroxymethyl)thiomorpholin-4-yl]methanone;dibenzyl (3R)-thiomorpholine-3,4-dicarboxylate;2,6-dihydroxybenzaldehyde;(2R)-3-(2-hydroxyethylsulfanyl)-2-(phenylmethoxycarbonylamino)propanoic acid;oxirane;(3R)-thiomorpholine-3-carboxylic acid |
| SMILES | C1CO1.CC(C)(C)[Si](C)(C)OCCc1ncccc1C(=O)N1CCSC[C@H]1CO.CC(C)(C)[Si](C)(C)OCCc1ncccc1C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](CSCCO)C(=O)O.O=C(N[C@@H](CSCCO)C(=O)O)OCc1ccccc1.O=C(O)[C@@H]1CSCCN1.O=C(OCc1ccccc1)[C@@H]1CSCCN1.O=C(OCc1ccccc1)[C@@H]1CSCCN1C(=O)OCc1ccccc1.O=Cc1c(O)cccc1O |
| InChI | InChI=1S/C20H21NO4S.C19H32N2O3SSi.C14H23NO3Si.C13H17NO5S.C12H15NO2S.C7H6O3.C5H11NO3S.C5H9NO2S.C3H7NO2S.C2H4O/c22-19(24-13-16-7-3-1-4-8-16)18-15-26-12-11-21(18)20(23)25-14-17-9-5-2-6-10-17;1-19(2,3)26(4,5)24-11-8-17-16(7-6-9-20-17)18(23)21-10-12-25-14-15(21)13-22;1-14(2,3)19(4,5)18-10-8-12-11(13(16)17)7-6-9-15-12;15-6-7-20-9-11(12(16)17)14-13(18)19-8-10-4-2-1-3-5-10;14-12(11-9-16-7-6-13-11)15-8-10-4-2-1-3-5-10;8-4-5-6(9)2-1-3-7(5)10;6-4(5(8)9)3-10-2-1-7;7-5(8)4-3-9-2-1-6-4;4-2(1-7)3(5)6;1-2-3-1/h1-10,18H,11-15H2;6-7,9,15,22H,8,10-14H2,1-5H3;6-7,9H,8,10H2,1-5H3,(H,16,17);1-5,11,15H,6-9H2,(H,14,18)(H,16,17);1-5,11,13H,6-9H2;1-4,9-10H;4,7H,1-3,6H2,(H,8,9);4,6H,1-3H2,(H,7,8);2,7H,1,4H2,(H,5,6);1-2H2/t18-;15-;;2*11-;;2*4-;2-;/m01.00.000./s1 |
| InChIKey | SZJSRLNGCPBXGR-ZLDKNXPFSA-N |
| XLogP | 11.70 |
| TPSA | 578.37 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2201.94 |
| LogP ≤ 5 | 11.70 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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