4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid

C25H29FN2O4S — CID 150999627

IUPAC4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSC(C(=O)NCCCCCCc2ccc(F)cc2)N2CCC2=O)cc1
InChIInChI=1S/C25H29FN2O4S/c26-21-12-8-18(9-13-21)5-3-1-2-4-15-27-23(30)24(28-16-14-22(28)29)33-17-19-6-10-20(11-7-19)25(31)32/h6-13,24H,1-5,14-17H2,(H,27,30)(H,31,32)
InChIKeyLTVJBPOAGHSADB-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.23
Rot. Bonds13

About 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid

4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid (PubChem CID 150999627) has the molecular formula C25H29FN2O4S and a molecular weight of 472.58 g/mol. Its IUPAC name is 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid
PubChem CID150999627
Molecular FormulaC25H29FN2O4S
Molecular Weight472.58 g/mol
Exact Mass472.18
IUPAC Name4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSC(C(=O)NCCCCCCc2ccc(F)cc2)N2CCC2=O)cc1
InChIInChI=1S/C25H29FN2O4S/c26-21-12-8-18(9-13-21)5-3-1-2-4-15-27-23(30)24(28-16-14-22(28)29)33-17-19-6-10-20(11-7-19)25(31)32/h6-13,24H,1-5,14-17H2,(H,27,30)(H,31,32)
InChIKeyLTVJBPOAGHSADB-UHFFFAOYSA-N
XLogP4.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.23
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-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid (CID 150999627) is 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSC(C(=O)NCCCCCCc2ccc(F)cc2)N2CCC2=O)cc1.
What is the InChIKey of 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid?
The InChIKey is LTVJBPOAGHSADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4S/c26-21-12-8-18(9-13-21)5-3-1-2-4-15-27-23(30)24(28-16-14-22(28)29)33-17-19-6-10-20(11-7-19)25(31)32/h6-13,24H,1-5,14-17H2,(H,27,30)(H,31,32).
What are the key properties of 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid?
4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid has a molecular weight of 472.58 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(4-fluorophenyl)hexylamino]-2-oxo-1-(2-oxoazetidin-1-yl)ethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 150999627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).