2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid

C21H25F2NO4S — CID 67317324

IUPAC2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid
SMILESO=C(O)CSC/C=C\CN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H25F2NO4S/c22-21(23,16-7-2-1-3-8-16)18(25)12-11-17-9-6-10-19(26)24(17)13-4-5-14-29-15-20(27)28/h1-5,7-8,11-12,17-18,25H,6,9-10,13-15H2,(H,27,28)/b5-4-,12-11+/t17-,18-/m1/s1
InChIKeyKWJWEESQEYNENM-KYEAHMHCSA-N
MW425.50 g/mol
LogP3.45
Rot. Bonds10

About 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid

2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid (PubChem CID 67317324) has the molecular formula C21H25F2NO4S and a molecular weight of 425.50 g/mol. Its IUPAC name is 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid
PubChem CID67317324
Molecular FormulaC21H25F2NO4S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Name2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid
SMILESO=C(O)CSC/C=C\CN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1
InChIInChI=1S/C21H25F2NO4S/c22-21(23,16-7-2-1-3-8-16)18(25)12-11-17-9-6-10-19(26)24(17)13-4-5-14-29-15-20(27)28/h1-5,7-8,11-12,17-18,25H,6,9-10,13-15H2,(H,27,28)/b5-4-,12-11+/t17-,18-/m1/s1
InChIKeyKWJWEESQEYNENM-KYEAHMHCSA-N
XLogP3.45
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.45
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-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid (CID 67317324) is 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid is O=C(O)CSC/C=C\CN1C(=O)CCC[C@@H]1/C=C/[C@@H](O)C(F)(F)c1ccccc1.
What is the InChIKey of 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid?
The InChIKey is KWJWEESQEYNENM-KYEAHMHCSA-N. The full InChI is InChI=1S/C21H25F2NO4S/c22-21(23,16-7-2-1-3-8-16)18(25)12-11-17-9-6-10-19(26)24(17)13-4-5-14-29-15-20(27)28/h1-5,7-8,11-12,17-18,25H,6,9-10,13-15H2,(H,27,28)/b5-4-,12-11+/t17-,18-/m1/s1.
What are the key properties of 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid?
2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid has a molecular weight of 425.50 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-enyl]sulfanylacetic acid is sourced from PubChem (CID 67317324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).