4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate

C31H41N3O5S — CID 175666295

About 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate

4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate (PubChem CID 175666295) has the molecular formula C31H41N3O5S and a molecular weight of 567.75 g/mol. Its IUPAC name is 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
• PubChem CID: 175666295
• Molecular Formula: C31H41N3O5S
• Molecular Weight: 567.75 g/mol
• Exact Mass: 567.28
• IUPAC Name: 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
• SMILES: CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCc2ccncc2)cc1)C(=O)OCCCCc1ccncc1
• InChI: InChI=1S/C31H41N3O5S/c1-2-3-24-40(36,37)34-30(31(35)39-23-7-5-9-27-16-20-33-21-17-27)25-28-10-12-29(13-11-28)38-22-6-4-8-26-14-18-32-19-15-26/h10-21,30,34H,2-9,22-25H2,1H3/t30-/m0/s1
• InChIKey: LORVLBSWDDZBET-PMERELPUSA-N
• XLogP: 5.07
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.75
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate?

The IUPAC name of 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate (CID 175666295) is 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate.

What is the SMILES notation for 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate?

The canonical SMILES for 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCc2ccncc2)cc1)C(=O)OCCCCc1ccncc1.

What is the InChIKey of 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate?

The InChIKey is LORVLBSWDDZBET-PMERELPUSA-N. The full InChI is InChI=1S/C31H41N3O5S/c1-2-3-24-40(36,37)34-30(31(35)39-23-7-5-9-27-16-20-33-21-17-27)25-28-10-12-29(13-11-28)38-22-6-4-8-26-14-18-32-19-15-26/h10-21,30,34H,2-9,22-25H2,1H3/t30-/m0/s1.

What are the key properties of 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate?

4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate has a molecular weight of 567.75 g/mol, XLogP of 5.07, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate is sourced from PubChem (CID 175666295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).