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

C21H29FN2O5S — CID 18781975

IUPAC4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid
SMILESO=C(O)CCCS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O5S/c22-17-10-8-16(9-11-17)6-3-1-2-4-12-23-18(25)15-24-19(26)14-20(24)30(29)13-5-7-21(27)28/h8-11,20H,1-7,12-15H2,(H,23,25)(H,27,28)
InChIKeyCFINYWDXQZUYPJ-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.22
Rot. Bonds14

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

4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid (PubChem CID 18781975) has the molecular formula C21H29FN2O5S and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid.

Molecular Properties

Compound Name4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid
PubChem CID18781975
Molecular FormulaC21H29FN2O5S
Molecular Weight440.54 g/mol
Exact Mass440.18
IUPAC Name4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid
SMILESO=C(O)CCCS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O5S/c22-17-10-8-16(9-11-17)6-3-1-2-4-12-23-18(25)15-24-19(26)14-20(24)30(29)13-5-7-21(27)28/h8-11,20H,1-7,12-15H2,(H,23,25)(H,27,28)
InChIKeyCFINYWDXQZUYPJ-UHFFFAOYSA-N
XLogP2.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.22
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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Related Compounds

3,3-Dimethyl-4,7-dioxo-6-phenylacetylamino-4lambda*4*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 24746778
N-[(2S,4S,6R)-2-(Dihydroxymethyl)-4-hydroxy-3,3-dimethyl-7-oxo-4lambda~4~-thia-1-azabicyclo[3.2.0]hept-6-YL]-2-phenylac etamide
CID 9543435
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-((phenylacetyl)amino)-(2S,5R,6R)-, 4-oxide
CID 107496
3,3-Dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide
CID 103613
[4S-(4alpha,5beta,6alpha)]-3,3-dimethyl-7-oxo-6-(phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid 4-oxide
CID 6453076
Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781953
2-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetic acid
CID 18781963
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-carboxypropyl)thio-2-oxo-azetidin-1-yl]-acetamide
CID 18781976
Methyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetate
CID 18781983
Prop-2-enyl 2-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylacetate
CID 18781989
2-[1-[2-[6-(4-Fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylacetic acid
CID 18782015
N-[6-(4-Fluorophenyl)hexyl]-[4-(3-allyloxycarbonylpropyl)thio-2-oxo-azetidin-1-yl]-acetamide
CID 18782043

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid?
The IUPAC name of 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid (CID 18781975) is 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid.
What is the SMILES notation for 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid?
The canonical SMILES for 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid is O=C(O)CCCS(=O)C1CC(=O)N1CC(=O)NCCCCCCc1ccc(F)cc1.
What is the InChIKey of 4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid?
The InChIKey is CFINYWDXQZUYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O5S/c22-17-10-8-16(9-11-17)6-3-1-2-4-12-23-18(25)15-24-19(26)14-20(24)30(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]sulfinylbutanoic acid?
4-[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfinylbutanoic acid has a molecular weight of 440.54 g/mol, XLogP of 2.22, 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]sulfinylbutanoic acid is sourced from PubChem (CID 18781975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).