5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid

C20H26FNO4S — CID 10475797

IUPAC5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C20H26FNO4S/c21-16-6-4-15(5-7-16)13-18(23)10-8-17-9-11-19(24)22(17)14-27-12-2-1-3-20(25)26/h4-8,10,17-18,23H,1-3,9,11-14H2,(H,25,26)/b10-8+/t17-,18+/m0/s1
InChIKeyKXUMCOUGGGELFG-MUJYHSJXSA-N
MW395.50 g/mol
LogP3.22
Rot. Bonds11

About 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid

5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid (PubChem CID 10475797) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid
PubChem CID10475797
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Name5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid
SMILESO=C(O)CCCCSCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C20H26FNO4S/c21-16-6-4-15(5-7-16)13-18(23)10-8-17-9-11-19(24)22(17)14-27-12-2-1-3-20(25)26/h4-8,10,17-18,23H,1-3,9,11-14H2,(H,25,26)/b10-8+/t17-,18+/m0/s1
InChIKeyKXUMCOUGGGELFG-MUJYHSJXSA-N
XLogP3.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.22
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 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid?
The IUPAC name of 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid (CID 10475797) is 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid.
What is the SMILES notation for 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid?
The canonical SMILES for 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid is O=C(O)CCCCSCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1ccc(F)cc1.
What is the InChIKey of 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid?
The InChIKey is KXUMCOUGGGELFG-MUJYHSJXSA-N. The full InChI is InChI=1S/C20H26FNO4S/c21-16-6-4-15(5-7-16)13-18(23)10-8-17-9-11-19(24)22(17)14-27-12-2-1-3-20(25)26/h4-8,10,17-18,23H,1-3,9,11-14H2,(H,25,26)/b10-8+/t17-,18+/m0/s1.
What are the key properties of 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid?
5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid is sourced from PubChem (CID 10475797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).