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

C20H25F2NO4S — CID 10341660

IUPAC2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H25F2NO4S/c21-20(22,15-6-2-1-3-7-15)17(24)10-8-16-9-11-18(25)23(16)12-4-5-13-28-14-19(26)27/h1-3,6-8,10,16-17,24H,4-5,9,11-14H2,(H,26,27)/b10-8+/t16-,17?/m0/s1
InChIKeyGHZZPQZXVRXOFS-FNPGKKEOSA-N
MW413.49 g/mol
LogP3.28
Rot. Bonds11

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

2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (PubChem CID 10341660) has the molecular formula C20H25F2NO4S and a molecular weight of 413.49 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
PubChem CID10341660
Molecular FormulaC20H25F2NO4S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Name2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1
InChIInChI=1S/C20H25F2NO4S/c21-20(22,15-6-2-1-3-7-15)17(24)10-8-16-9-11-18(25)23(16)12-4-5-13-28-14-19(26)27/h1-3,6-8,10,16-17,24H,4-5,9,11-14H2,(H,26,27)/b10-8+/t16-,17?/m0/s1
InChIKeyGHZZPQZXVRXOFS-FNPGKKEOSA-N
XLogP3.28
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.28
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-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid (CID 10341660) is 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is O=C(O)CSCCCCN1C(=O)CC[C@@H]1/C=C/C(O)C(F)(F)c1ccccc1.
What is the InChIKey of 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
The InChIKey is GHZZPQZXVRXOFS-FNPGKKEOSA-N. The full InChI is InChI=1S/C20H25F2NO4S/c21-20(22,15-6-2-1-3-7-15)17(24)10-8-16-9-11-18(25)23(16)12-4-5-13-28-14-19(26)27/h1-3,6-8,10,16-17,24H,4-5,9,11-14H2,(H,26,27)/b10-8+/t16-,17?/m0/s1.
What are the key properties of 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid?
2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid has a molecular weight of 413.49 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]butylsulfanyl]acetic acid is sourced from PubChem (CID 10341660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).