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

C22H23F2NO4S — CID 10365678

IUPAC3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(CN2C(=O)CC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1
InChIInChI=1S/C22H23F2NO4S/c23-22(24,15-4-2-1-3-5-15)19(26)11-6-16-7-12-20(27)25(16)14-18-9-8-17(30-18)10-13-21(28)29/h1-6,8-9,11,16,19,26H,7,10,12-14H2,(H,28,29)/b11-6+/t16-,19?/m0/s1
InChIKeyZQCFTRWNJUPWAO-YVMVMEPYSA-N
MW435.49 g/mol
LogP3.97
Rot. Bonds9

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

3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid (PubChem CID 10365678) has the molecular formula C22H23F2NO4S and a molecular weight of 435.49 g/mol. Its IUPAC name is 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
PubChem CID10365678
Molecular FormulaC22H23F2NO4S
Molecular Weight435.49 g/mol
Exact Mass435.13
IUPAC Name3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(CN2C(=O)CC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1
InChIInChI=1S/C22H23F2NO4S/c23-22(24,15-4-2-1-3-5-15)19(26)11-6-16-7-12-20(27)25(16)14-18-9-8-17(30-18)10-13-21(28)29/h1-6,8-9,11,16,19,26H,7,10,12-14H2,(H,28,29)/b11-6+/t16-,19?/m0/s1
InChIKeyZQCFTRWNJUPWAO-YVMVMEPYSA-N
XLogP3.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid (CID 10365678) is 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid is O=C(O)CCc1ccc(CN2C(=O)CC[C@@H]2/C=C/C(O)C(F)(F)c2ccccc2)s1.
What is the InChIKey of 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
The InChIKey is ZQCFTRWNJUPWAO-YVMVMEPYSA-N. The full InChI is InChI=1S/C22H23F2NO4S/c23-22(24,15-4-2-1-3-5-15)19(26)11-6-16-7-12-20(27)25(16)14-18-9-8-17(30-18)10-13-21(28)29/h1-6,8-9,11,16,19,26H,7,10,12-14H2,(H,28,29)/b11-6+/t16-,19?/m0/s1.
What are the key properties of 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid?
3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid has a molecular weight of 435.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]methyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 10365678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).