4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid

C24H38FNO4S2 — CID 18795711

IUPAC4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCCCCS(=O)CCCCCCCCC(=O)Nc1ccc(CF)cc1SCCCC(=O)O
InChIInChI=1S/C24H38FNO4S2/c1-2-3-16-32(30)17-9-7-5-4-6-8-11-23(27)26-21-14-13-20(19-25)18-22(21)31-15-10-12-24(28)29/h13-14,18H,2-12,15-17,19H2,1H3,(H,26,27)(H,28,29)
InChIKeyCDBMIIJECNVCOS-UHFFFAOYSA-N
MW487.70 g/mol
LogP6.33
Rot. Bonds19

About 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid

4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid (PubChem CID 18795711) has the molecular formula C24H38FNO4S2 and a molecular weight of 487.70 g/mol. Its IUPAC name is 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid
PubChem CID18795711
Molecular FormulaC24H38FNO4S2
Molecular Weight487.70 g/mol
Exact Mass487.22
IUPAC Name4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid
SMILESCCCCS(=O)CCCCCCCCC(=O)Nc1ccc(CF)cc1SCCCC(=O)O
InChIInChI=1S/C24H38FNO4S2/c1-2-3-16-32(30)17-9-7-5-4-6-8-11-23(27)26-21-14-13-20(19-25)18-22(21)31-15-10-12-24(28)29/h13-14,18H,2-12,15-17,19H2,1H3,(H,26,27)(H,28,29)
InChIKeyCDBMIIJECNVCOS-UHFFFAOYSA-N
XLogP6.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.70
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid (CID 18795711) is 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid is CCCCS(=O)CCCCCCCCC(=O)Nc1ccc(CF)cc1SCCCC(=O)O.
What is the InChIKey of 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid?
The InChIKey is CDBMIIJECNVCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38FNO4S2/c1-2-3-16-32(30)17-9-7-5-4-6-8-11-23(27)26-21-14-13-20(19-25)18-22(21)31-15-10-12-24(28)29/h13-14,18H,2-12,15-17,19H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid?
4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid has a molecular weight of 487.70 g/mol, XLogP of 6.33, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9-butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid is sourced from PubChem (CID 18795711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).