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

C20H26F2N2O4S — CID 10387863

IUPAC2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
SMILESCC(SCCCCN1C(=O)NC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C20H26F2N2O4S/c1-14(18(26)27)29-12-6-5-11-24-16(13-23-19(24)28)9-10-17(25)20(21,22)15-7-3-2-4-8-15/h2-4,7-10,14,16-17,25H,5-6,11-13H2,1H3,(H,23,28)(H,26,27)/b10-9+/t14?,16-,17?/m0/s1
InChIKeyULSVNAJUBUXWAC-LQHYEFTKSA-N
MW428.50 g/mol
LogP3.08
Rot. Bonds11

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

2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid (PubChem CID 10387863) has the molecular formula C20H26F2N2O4S and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
PubChem CID10387863
Molecular FormulaC20H26F2N2O4S
Molecular Weight428.50 g/mol
Exact Mass428.16
IUPAC Name2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
SMILESCC(SCCCCN1C(=O)NC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C20H26F2N2O4S/c1-14(18(26)27)29-12-6-5-11-24-16(13-23-19(24)28)9-10-17(25)20(21,22)15-7-3-2-4-8-15/h2-4,7-10,14,16-17,25H,5-6,11-13H2,1H3,(H,23,28)(H,26,27)/b10-9+/t14?,16-,17?/m0/s1
InChIKeyULSVNAJUBUXWAC-LQHYEFTKSA-N
XLogP3.08
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-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)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid (CID 10387863) is 2-[4-[(5S)-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)-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)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid is CC(SCCCCN1C(=O)NC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?
The InChIKey is ULSVNAJUBUXWAC-LQHYEFTKSA-N. The full InChI is InChI=1S/C20H26F2N2O4S/c1-14(18(26)27)29-12-6-5-11-24-16(13-23-19(24)28)9-10-17(25)20(21,22)15-7-3-2-4-8-15/h2-4,7-10,14,16-17,25H,5-6,11-13H2,1H3,(H,23,28)(H,26,27)/b10-9+/t14?,16-,17?/m0/s1.
What are the key properties of 2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?
2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid has a molecular weight of 428.50 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid is sourced from PubChem (CID 10387863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).