methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate

C20H39N3O8S — CID 10648462

About methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate (PubChem CID 10648462) has the molecular formula C20H39N3O8S and a molecular weight of 481.61 g/mol. Its IUPAC name is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate
• PubChem CID: 10648462
• Molecular Formula: C20H39N3O8S
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.25
• IUPAC Name: methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate
• SMILES: COC(=O)CS(=O)(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H39N3O8S/c1-19(2,3)30-17(25)21-11-10-14-23(18(26)31-20(4,5)6)13-9-8-12-22-32(27,28)15-16(24)29-7/h22H,8-15H2,1-7H3,(H,21,25)
• InChIKey: NVYAOCNJXPMNGX-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate?

The IUPAC name of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate (CID 10648462) is methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate.

What is the SMILES notation for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate?

The canonical SMILES for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate is COC(=O)CS(=O)(=O)NCCCCN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate?

The InChIKey is NVYAOCNJXPMNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O8S/c1-19(2,3)30-17(25)21-11-10-14-23(18(26)31-20(4,5)6)13-9-8-12-22-32(27,28)15-16(24)29-7/h22H,8-15H2,1-7H3,(H,21,25).

What are the key properties of methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate?

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate has a molecular weight of 481.61 g/mol, XLogP of 2.01, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butylsulfamoyl]acetate is sourced from PubChem (CID 10648462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).