4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid

C21H29FN2O4S — CID 18781976

IUPAC4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O4S/c22-17-10-8-16(9-11-17)6-3-1-2-4-12-23-18(25)15-24-19(26)14-20(24)29-13-5-7-21(27)28/h8-11,20H,1-7,12-15H2,(H,23,25)(H,27,28)
InChIKeyZEKQMUDNHINCGU-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.20
Rot. Bonds14

About 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid

4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid (PubChem CID 18781976) has the molecular formula C21H29FN2O4S and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid
PubChem CID18781976
Molecular FormulaC21H29FN2O4S
Molecular Weight424.54 g/mol
Exact Mass424.18
IUPAC Name4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid
SMILESO=C(O)CCCSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O4S/c22-17-10-8-16(9-11-17)6-3-1-2-4-12-23-18(25)15-24-19(26)14-20(24)29-13-5-7-21(27)28/h8-11,20H,1-7,12-15H2,(H,23,25)(H,27,28)
InChIKeyZEKQMUDNHINCGU-UHFFFAOYSA-N
XLogP3.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.20
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-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid?
The IUPAC name of 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid (CID 18781976) is 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid?
The canonical SMILES for 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid is O=C(O)CCCSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid?
The InChIKey is ZEKQMUDNHINCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4S/c22-17-10-8-16(9-11-17)6-3-1-2-4-12-23-18(25)15-24-19(26)14-20(24)29-13-5-7-21(27)28/h8-11,20H,1-7,12-15H2,(H,23,25)(H,27,28).
What are the key properties of 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid?
4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid has a molecular weight of 424.54 g/mol, XLogP of 3.20, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylbutanoic acid is sourced from PubChem (CID 18781976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).