3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid

C31H38FNO4S — CID 143058657

About 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid

3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid (PubChem CID 143058657) has the molecular formula C31H38FNO4S and a molecular weight of 539.71 g/mol. Its IUPAC name is 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
• PubChem CID: 143058657
• Molecular Formula: C31H38FNO4S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid
• SMILES: C/C=C\CS/C(C(=O)NC(C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(CC)c2)c1)=C(/C)C/C=C/C
• InChI: InChI=1S/C31H38FNO4S/c1-6-9-11-21(4)30(38-16-10-7-2)31(36)33-22(5)25-17-26(32)20-28(19-25)37-27-14-12-24(13-15-29(34)35)23(8-3)18-27/h6-7,9-10,12,14,17-20,22H,8,11,13,15-16H2,1-5H3,(H,33,36)(H,34,35)/b9-6+,10-7-,30-21-
• InChIKey: VBKPHMWLXOXTSC-BDHILCSQSA-N
• XLogP: 7.92
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid (CID 143058657) is 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid is C/C=C\CS/C(C(=O)NC(C)c1cc(F)cc(Oc2ccc(CCC(=O)O)c(CC)c2)c1)=C(/C)C/C=C/C.

What is the InChIKey of 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?

The InChIKey is VBKPHMWLXOXTSC-BDHILCSQSA-N. The full InChI is InChI=1S/C31H38FNO4S/c1-6-9-11-21(4)30(38-16-10-7-2)31(36)33-22(5)25-17-26(32)20-28(19-25)37-27-14-12-24(13-15-29(34)35)23(8-3)18-27/h6-7,9-10,12,14,17-20,22H,8,11,13,15-16H2,1-5H3,(H,33,36)(H,34,35)/b9-6+,10-7-,30-21-.

What are the key properties of 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid?

3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid has a molecular weight of 539.71 g/mol, XLogP of 7.92, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[1-[[(2Z,5E)-2-[(Z)-but-2-enyl]sulfanyl-3-methylhepta-2,5-dienoyl]amino]ethyl]-5-fluorophenoxy]-2-ethylphenyl]propanoic acid is sourced from PubChem (CID 143058657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).