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

C19H25FN2O4S — CID 18781963

IUPAC2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O4S/c20-15-8-6-14(7-9-15)5-3-1-2-4-10-21-16(23)12-22-17(24)11-18(22)27-13-19(25)26/h6-9,18H,1-5,10-13H2,(H,21,23)(H,25,26)
InChIKeyOZAWZSIVRWGETN-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.42
Rot. Bonds12

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

2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid (PubChem CID 18781963) has the molecular formula C19H25FN2O4S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid
PubChem CID18781963
Molecular FormulaC19H25FN2O4S
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN2O4S/c20-15-8-6-14(7-9-15)5-3-1-2-4-10-21-16(23)12-22-17(24)11-18(22)27-13-19(25)26/h6-9,18H,1-5,10-13H2,(H,21,23)(H,25,26)
InChIKeyOZAWZSIVRWGETN-UHFFFAOYSA-N
XLogP2.42
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.42
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 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid (CID 18781963) is 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid is O=C(O)CSC1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid?
The InChIKey is OZAWZSIVRWGETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4S/c20-15-8-6-14(7-9-15)5-3-1-2-4-10-21-16(23)12-22-17(24)11-18(22)27-13-19(25)26/h6-9,18H,1-5,10-13H2,(H,21,23)(H,25,26).
What are the key properties of 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid?
2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid has a molecular weight of 396.48 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 18781963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).