2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid

C27H32F2N2O4S — CID 10481733

About 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid

2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid (PubChem CID 10481733) has the molecular formula C27H32F2N2O4S and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
• PubChem CID: 10481733
• Molecular Formula: C27H32F2N2O4S
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.21
• IUPAC Name: 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
• SMILES: CC(SCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H32F2N2O4S/c1-20(25(33)34)36-17-9-8-16-31-23(19-30(26(31)35)18-21-10-4-2-5-11-21)14-15-24(32)27(28,29)22-12-6-3-7-13-22/h2-7,10-15,20,23-24,32H,8-9,16-19H2,1H3,(H,33,34)/b15-14+/t20?,23-,24?/m0/s1
• InChIKey: OJHZTMRKBVBXGX-JSKUJGGOSA-N
• XLogP: 4.99
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?

The IUPAC name of 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid (CID 10481733) is 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid.

What is the SMILES notation for 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?

The canonical SMILES for 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid is CC(SCCCCN1C(=O)N(Cc2ccccc2)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O.

What is the InChIKey of 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?

The InChIKey is OJHZTMRKBVBXGX-JSKUJGGOSA-N. The full InChI is InChI=1S/C27H32F2N2O4S/c1-20(25(33)34)36-17-9-8-16-31-23(19-30(26(31)35)18-21-10-4-2-5-11-21)14-15-24(32)27(28,29)22-12-6-3-7-13-22/h2-7,10-15,20,23-24,32H,8-9,16-19H2,1H3,(H,33,34)/b15-14+/t20?,23-,24?/m0/s1.

What are the key properties of 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?

2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid has a molecular weight of 518.63 g/mol, XLogP of 4.99, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5S)-3-benzyl-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid is sourced from PubChem (CID 10481733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).