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

C21H28F2N2O4S — CID 10433465

IUPAC2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
SMILESCC(SCCCCN1C(=O)N(C)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C21H28F2N2O4S/c1-15(19(27)28)30-13-7-6-12-25-17(14-24(2)20(25)29)10-11-18(26)21(22,23)16-8-4-3-5-9-16/h3-5,8-11,15,17-18,26H,6-7,12-14H2,1-2H3,(H,27,28)/b11-10+/t15?,17-,18?/m0/s1
InChIKeyXWHNZFSBIVCIRW-KNZMGLHZSA-N
MW442.53 g/mol
LogP3.42
Rot. Bonds11

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

2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid (PubChem CID 10433465) has the molecular formula C21H28F2N2O4S and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
PubChem CID10433465
Molecular FormulaC21H28F2N2O4S
Molecular Weight442.53 g/mol
Exact Mass442.17
IUPAC Name2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid
SMILESCC(SCCCCN1C(=O)N(C)C[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1)C(=O)O
InChIInChI=1S/C21H28F2N2O4S/c1-15(19(27)28)30-13-7-6-12-25-17(14-24(2)20(25)29)10-11-18(26)21(22,23)16-8-4-3-5-9-16/h3-5,8-11,15,17-18,26H,6-7,12-14H2,1-2H3,(H,27,28)/b11-10+/t15?,17-,18?/m0/s1
InChIKeyXWHNZFSBIVCIRW-KNZMGLHZSA-N
XLogP3.42
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
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]-3-methyl-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]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid (CID 10433465) is 2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-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]-3-methyl-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]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid is CC(SCCCCN1C(=O)N(C)C[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]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?
The InChIKey is XWHNZFSBIVCIRW-KNZMGLHZSA-N. The full InChI is InChI=1S/C21H28F2N2O4S/c1-15(19(27)28)30-13-7-6-12-25-17(14-24(2)20(25)29)10-11-18(26)21(22,23)16-8-4-3-5-9-16/h3-5,8-11,15,17-18,26H,6-7,12-14H2,1-2H3,(H,27,28)/b11-10+/t15?,17-,18?/m0/s1.
What are the key properties of 2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid?
2-[4-[(5S)-5-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid has a molecular weight of 442.53 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 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]-3-methyl-2-oxoimidazolidin-1-yl]butylsulfanyl]propanoic acid is sourced from PubChem (CID 10433465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).