tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate

C24H38N2O8S — CID 177247072

About tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 177247072) has the molecular formula C24H38N2O8S and a molecular weight of 514.64 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 177247072
• Molecular Formula: C24H38N2O8S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.23
• IUPAC Name: tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C#CCNc1ccc(S(=O)(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)cc1OC
• InChI: InChI=1S/C24H38N2O8S/c1-7-11-25-21-9-8-20(19-22(21)30-6)35(28,29)26(5)12-14-32-16-18-33-17-15-31-13-10-23(27)34-24(2,3)4/h1,8-9,19,25H,10-18H2,2-6H3
• InChIKey: RMTWTQVPNCEVJX-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate (CID 177247072) is tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate is C#CCNc1ccc(S(=O)(=O)N(C)CCOCCOCCOCCC(=O)OC(C)(C)C)cc1OC.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is RMTWTQVPNCEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O8S/c1-7-11-25-21-9-8-20(19-22(21)30-6)35(28,29)26(5)12-14-32-16-18-33-17-15-31-13-10-23(27)34-24(2,3)4/h1,8-9,19,25H,10-18H2,2-6H3.

What are the key properties of tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 514.64 g/mol, XLogP of 2.14, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[[3-methoxy-4-(prop-2-ynylamino)phenyl]sulfonyl-methylamino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 177247072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).