4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid

C18H21FN2O7S — CID 54691766

IUPAC4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCN(Cc1ccc(F)cc1S(C)(=O)=O)C(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1
InChIInChI=1S/C18H21FN2O7S/c1-20(9-11-5-6-12(19)8-14(11)29(2,27)28)17(25)13-10-21(18(26)16(13)24)7-3-4-15(22)23/h5-6,8,24H,3-4,7,9-10H2,1-2H3,(H,22,23)
InChIKeySFOHXZZZWICQTA-UHFFFAOYSA-N
MW428.44 g/mol
LogP0.71
Rot. Bonds8

About 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid

4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid (PubChem CID 54691766) has the molecular formula C18H21FN2O7S and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
PubChem CID54691766
Molecular FormulaC18H21FN2O7S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Name4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid
SMILESCN(Cc1ccc(F)cc1S(C)(=O)=O)C(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1
InChIInChI=1S/C18H21FN2O7S/c1-20(9-11-5-6-12(19)8-14(11)29(2,27)28)17(25)13-10-21(18(26)16(13)24)7-3-4-15(22)23/h5-6,8,24H,3-4,7,9-10H2,1-2H3,(H,22,23)
InChIKeySFOHXZZZWICQTA-UHFFFAOYSA-N
XLogP0.71
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid (CID 54691766) is 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid is CN(Cc1ccc(F)cc1S(C)(=O)=O)C(=O)C1=C(O)C(=O)N(CCCC(=O)O)C1.
What is the InChIKey of 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
The InChIKey is SFOHXZZZWICQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O7S/c1-20(9-11-5-6-12(19)8-14(11)29(2,27)28)17(25)13-10-21(18(26)16(13)24)7-3-4-15(22)23/h5-6,8,24H,3-4,7,9-10H2,1-2H3,(H,22,23).
What are the key properties of 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid?
4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid has a molecular weight of 428.44 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-fluoro-2-methylsulfonylphenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]butanoic acid is sourced from PubChem (CID 54691766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).