methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate

C28H37NO6SSi — CID 122404650

About methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate

methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate (PubChem CID 122404650) has the molecular formula C28H37NO6SSi and a molecular weight of 543.76 g/mol. Its IUPAC name is methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
• PubChem CID: 122404650
• Molecular Formula: C28H37NO6SSi
• Molecular Weight: 543.76 g/mol
• Exact Mass: 543.21
• IUPAC Name: methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate
• SMILES: COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Nc1ccc(OC)cc1)c1occc1S(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H37NO6SSi/c1-19-9-15-22(16-10-19)36(31)23-17-18-34-25(23)24(29-20-11-13-21(32-5)14-12-20)26(27(30)33-6)35-37(7,8)28(2,3)4/h9-18,24,26,29H,1-8H3/t24-,26-,36?/m0/s1
• InChIKey: KSXCRFQCRKOGJC-CXNHNNRNSA-N
• XLogP: 6.48
• TPSA: 87.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.76
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?

The IUPAC name of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate (CID 122404650) is methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate.

What is the SMILES notation for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?

The canonical SMILES for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Nc1ccc(OC)cc1)c1occc1S(=O)c1ccc(C)cc1.

What is the InChIKey of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?

The InChIKey is KSXCRFQCRKOGJC-CXNHNNRNSA-N. The full InChI is InChI=1S/C28H37NO6SSi/c1-19-9-15-22(16-10-19)36(31)23-17-18-34-25(23)24(29-20-11-13-21(32-5)14-12-20)26(27(30)33-6)35-37(7,8)28(2,3)4/h9-18,24,26,29H,1-8H3/t24-,26-,36?/m0/s1.

What are the key properties of methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate?

methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate has a molecular weight of 543.76 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyanilino)-3-[3-(4-methylphenyl)sulfinylfuran-2-yl]propanoate is sourced from PubChem (CID 122404650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).