3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid

C23H25FN2O8S — CID 57254045

IUPAC3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid
SMILESO=C(O)CCNC1(C(=O)NO)CC2CCC(S(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)(C1)O2
InChIInChI=1S/C23H25FN2O8S/c24-15-1-3-16(4-2-15)33-17-5-7-19(8-6-17)35(31,32)23-11-9-18(34-23)13-22(14-23,21(29)26-30)25-12-10-20(27)28/h1-8,18,25,30H,9-14H2,(H,26,29)(H,27,28)
InChIKeyHJVZWHSMSYHOOT-UHFFFAOYSA-N
MW508.52 g/mol
LogP2.37
Rot. Bonds9

About 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid

3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid (PubChem CID 57254045) has the molecular formula C23H25FN2O8S and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid
PubChem CID57254045
Molecular FormulaC23H25FN2O8S
Molecular Weight508.52 g/mol
Exact Mass508.13
IUPAC Name3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid
SMILESO=C(O)CCNC1(C(=O)NO)CC2CCC(S(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)(C1)O2
InChIInChI=1S/C23H25FN2O8S/c24-15-1-3-16(4-2-15)33-17-5-7-19(8-6-17)35(31,32)23-11-9-18(34-23)13-22(14-23,21(29)26-30)25-12-10-20(27)28/h1-8,18,25,30H,9-14H2,(H,26,29)(H,27,28)
InChIKeyHJVZWHSMSYHOOT-UHFFFAOYSA-N
XLogP2.37
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid (CID 57254045) is 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid is O=C(O)CCNC1(C(=O)NO)CC2CCC(S(=O)(=O)c3ccc(Oc4ccc(F)cc4)cc3)(C1)O2.
What is the InChIKey of 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid?
The InChIKey is HJVZWHSMSYHOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O8S/c24-15-1-3-16(4-2-15)33-17-5-7-19(8-6-17)35(31,32)23-11-9-18(34-23)13-22(14-23,21(29)26-30)25-12-10-20(27)28/h1-8,18,25,30H,9-14H2,(H,26,29)(H,27,28).
What are the key properties of 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid?
3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid has a molecular weight of 508.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(4-fluorophenoxy)phenyl]sulfonyl-3-(hydroxycarbamoyl)-8-oxabicyclo[3.2.1]octan-3-yl]amino]propanoic acid is sourced from PubChem (CID 57254045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).