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

C21H27F2NO4S — CID 10025550

IUPAC3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO4S/c22-21(23,16-6-2-1-3-7-16)18(25)10-8-17-9-11-19(26)24(17)13-4-5-14-29-15-12-20(27)28/h1-3,6-8,10,17-18,25H,4-5,9,11-15H2,(H,27,28)/b10-8+/t17-,18?/m0/s1
InChIKeyPRPJPLURSBOLKQ-NBGZVGPFSA-N
MW427.51 g/mol
LogP3.67
Rot. Bonds12

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

3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid (PubChem CID 10025550) has the molecular formula C21H27F2NO4S and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
PubChem CID10025550
Molecular FormulaC21H27F2NO4S
Molecular Weight427.51 g/mol
Exact Mass427.16
IUPAC Name3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid
SMILESO=C(O)CCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H27F2NO4S/c22-21(23,16-6-2-1-3-7-16)18(25)10-8-17-9-11-19(26)24(17)13-4-5-14-29-15-12-20(27)28/h1-3,6-8,10,17-18,25H,4-5,9,11-15H2,(H,27,28)/b10-8+/t17-,18?/m0/s1
InChIKeyPRPJPLURSBOLKQ-NBGZVGPFSA-N
XLogP3.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.67
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 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
The IUPAC name of 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid (CID 10025550) is 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
The canonical SMILES for 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid is O=C(O)CCSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
The InChIKey is PRPJPLURSBOLKQ-NBGZVGPFSA-N. The full InChI is InChI=1S/C21H27F2NO4S/c22-21(23,16-6-2-1-3-7-16)18(25)10-8-17-9-11-19(26)24(17)13-4-5-14-29-15-12-20(27)28/h1-3,6-8,10,17-18,25H,4-5,9,11-15H2,(H,27,28)/b10-8+/t17-,18?/m0/s1.
What are the key properties of 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid?
3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid has a molecular weight of 427.51 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]propanoic acid is sourced from PubChem (CID 10025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).