4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

C20H25F2NO4S — CID 10387044

IUPAC4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESC1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC(=CC(=C2)F)F)O)CCSCCCC(=O)O
InChIInChI=1S/C20H25F2NO4S/c21-15-10-14(11-16(22)13-15)12-18(24)5-3-17-4-6-19(25)23(17)7-9-28-8-1-2-20(26)27/h3,5,10-11,13,17-18,24H,1-2,4,6-9,12H2,(H,26,27)/b5-3+/t17-,18+/m0/s1
InChIKeyCOYWGILYHAWZGU-YBXYLWMYSA-N
MW413.50 g/mol
LogP2.10
Rot. Bonds11

About 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 10387044) has the molecular formula C20H25F2NO4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID10387044
Molecular FormulaC20H25F2NO4S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESC1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC(=CC(=C2)F)F)O)CCSCCCC(=O)O
InChIInChI=1S/C20H25F2NO4S/c21-15-10-14(11-16(22)13-15)12-18(24)5-3-17-4-6-19(25)23(17)7-9-28-8-1-2-20(26)27/h3,5,10-11,13,17-18,24H,1-2,4,6-9,12H2,(H,26,27)/b5-3+/t17-,18+/m0/s1
InChIKeyCOYWGILYHAWZGU-YBXYLWMYSA-N
XLogP2.10
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity538

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid
CID 10000670
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10004602
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10048720
4-[2-[(4S)-4-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10093793
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10363310
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56949973
4-[2-[(4S)-4-[(E,3S)-4-(3-fluorophenyl)-3-hydroxybut-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10001791
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10026946
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 10202765
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 12002526
4-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 12003887
3-{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-propionic acid
CID 44269520

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 10387044) is 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is C1CC(=O)N([C@H]1/C=C/[C@H](CC2=CC(=CC(=C2)F)F)O)CCSCCCC(=O)O.
What is the InChIKey of 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is COYWGILYHAWZGU-YBXYLWMYSA-N. The full InChI is InChI=1S/C20H25F2NO4S/c21-15-10-14(11-16(22)13-15)12-18(24)5-3-17-4-6-19(25)23(17)7-9-28-8-1-2-20(26)27/h3,5,10-11,13,17-18,24H,1-2,4,6-9,12H2,(H,26,27)/b5-3+/t17-,18+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 413.50 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 10387044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).