4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

C23H30F3NO5S — CID 91316666

IUPAC4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C23H30F3NO5S/c24-23(25,26)16-32-15-18-4-1-3-17(13-18)14-20(28)8-6-19-7-9-21(29)27(19)10-12-33-11-2-5-22(30)31/h1,3-4,6,8,13,19-20,28H,2,5,7,9-12,14-16H2,(H,30,31)/t19-,20+/m0/s1
InChIKeyMDPIKIYATKAQSN-VQTJNVASSA-N
MW489.56 g/mol
LogP3.81
Rot. Bonds14

About 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 91316666) has the molecular formula C23H30F3NO5S and a molecular weight of 489.56 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID91316666
Molecular FormulaC23H30F3NO5S
Molecular Weight489.56 g/mol
Exact Mass489.18
IUPAC Name4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C23H30F3NO5S/c24-23(25,26)16-32-15-18-4-1-3-17(13-18)14-20(28)8-6-19-7-9-21(29)27(19)10-12-33-11-2-5-22(30)31/h1,3-4,6,8,13,19-20,28H,2,5,7,9-12,14-16H2,(H,30,31)/t19-,20+/m0/s1
InChIKeyMDPIKIYATKAQSN-VQTJNVASSA-N
XLogP3.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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-{(R)-2-[(E)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-ethylsulfanyl)-butyric acid
CID 10003118
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-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 11743927
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 12002526
3-{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-propionic acid
CID 44269520
{4-[(R)-2-((E)-3-Hydroxy-4-phenyl-but-1-enyl)-5-oxo-pyrrolidin-1-yl]-butylsulfanyl}-acetic acid
CID 44269521
7-{(R)-2-[(E)-3-Hydroxy-4-(3-trifluoromethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289792
7-{(S)-2-[(R)-3-Hydroxy-3-(3-trifluoromethyl-phenyl)-propyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44289968

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid (CID 91316666) is 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(COCC(F)(F)F)c1.
What is the InChIKey of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is MDPIKIYATKAQSN-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30F3NO5S/c24-23(25,26)16-32-15-18-4-1-3-17(13-18)14-20(28)8-6-19-7-9-21(29)27(19)10-12-33-11-2-5-22(30)31/h1,3-4,6,8,13,19-20,28H,2,5,7,9-12,14-16H2,(H,30,31)/t19-,20+/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 489.56 g/mol, XLogP of 3.81, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 91316666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).