3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid

C20H19FN2O8S — CID 87744918

IUPAC3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid
SMILESO=C(O)C(=O)CN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H19FN2O8S/c21-13-2-4-14(5-3-13)31-15-6-8-16(9-7-15)32(29,30)23(12-17(24)18(25)26)20(10-1-11-20)19(27)22-28/h2-9,28H,1,10-12H2,(H,22,27)(H,25,26)
InChIKeyBTGXDLIVMRLNMU-UHFFFAOYSA-N
MW466.44 g/mol
LogP1.69
Rot. Bonds9

About 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid

3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid (PubChem CID 87744918) has the molecular formula C20H19FN2O8S and a molecular weight of 466.44 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid
PubChem CID87744918
Molecular FormulaC20H19FN2O8S
Molecular Weight466.44 g/mol
Exact Mass466.08
IUPAC Name3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid
SMILESO=C(O)C(=O)CN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H19FN2O8S/c21-13-2-4-14(5-3-13)31-15-6-8-16(9-7-15)32(29,30)23(12-17(24)18(25)26)20(10-1-11-20)19(27)22-28/h2-9,28H,1,10-12H2,(H,22,27)(H,25,26)
InChIKeyBTGXDLIVMRLNMU-UHFFFAOYSA-N
XLogP1.69
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid?
The IUPAC name of 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid (CID 87744918) is 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid is O=C(O)C(=O)CN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid?
The InChIKey is BTGXDLIVMRLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O8S/c21-13-2-4-14(5-3-13)31-15-6-8-16(9-7-15)32(29,30)23(12-17(24)18(25)26)20(10-1-11-20)19(27)22-28/h2-9,28H,1,10-12H2,(H,22,27)(H,25,26).
What are the key properties of 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid?
3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid has a molecular weight of 466.44 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-(hydroxycarbamoyl)cyclobutyl]amino]-2-oxopropanoic acid is sourced from PubChem (CID 87744918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).