tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate

C24H34N2O9S — CID 70027505

About tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate

tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate (PubChem CID 70027505) has the molecular formula C24H34N2O9S and a molecular weight of 526.61 g/mol. Its IUPAC name is tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
• PubChem CID: 70027505
• Molecular Formula: C24H34N2O9S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.20
• IUPAC Name: tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate
• SMILES: COC(=O)CCc1ccc2c(CC(NS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)occ2c1
• InChI: InChI=1S/C24H34N2O9S/c1-23(2,3)34-21(28)18(25-36(30,31)26-22(29)35-24(4,5)6)13-19-17-10-8-15(9-11-20(27)32-7)12-16(17)14-33-19/h8,10,12,14,18,25H,9,11,13H2,1-7H3,(H,26,29)
• InChIKey: YNCQTRSMAQVIGN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 150.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

The IUPAC name of tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate (CID 70027505) is tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate.

What is the SMILES notation for tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

The canonical SMILES for tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate is COC(=O)CCc1ccc2c(CC(NS(=O)(=O)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)occ2c1.

What is the InChIKey of tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

The InChIKey is YNCQTRSMAQVIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O9S/c1-23(2,3)34-21(28)18(25-36(30,31)26-22(29)35-24(4,5)6)13-19-17-10-8-15(9-11-20(27)32-7)12-16(17)14-33-19/h8,10,12,14,18,25H,9,11,13H2,1-7H3,(H,26,29).

What are the key properties of tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate?

tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate has a molecular weight of 526.61 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(3-methoxy-3-oxopropyl)-2-benzofuran-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]propanoate is sourced from PubChem (CID 70027505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).