3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid

C21H23FN2O7S — CID 87546512

IUPAC3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid
SMILESO=C(O)CCN(S(=O)c1ccc(Oc2ccc(F)cc2)cc1)C1(C(=O)NO)CCOCC1
InChIInChI=1S/C21H23FN2O7S/c22-15-1-3-16(4-2-15)31-17-5-7-18(8-6-17)32(29)24(12-9-19(25)26)21(20(27)23-28)10-13-30-14-11-21/h1-8,28H,9-14H2,(H,23,27)(H,25,26)
InChIKeyHKSDLFMZSLXBRD-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.47
Rot. Bonds9

About 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid

3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid (PubChem CID 87546512) has the molecular formula C21H23FN2O7S and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid
PubChem CID87546512
Molecular FormulaC21H23FN2O7S
Molecular Weight466.49 g/mol
Exact Mass466.12
IUPAC Name3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid
SMILESO=C(O)CCN(S(=O)c1ccc(Oc2ccc(F)cc2)cc1)C1(C(=O)NO)CCOCC1
InChIInChI=1S/C21H23FN2O7S/c22-15-1-3-16(4-2-15)31-17-5-7-18(8-6-17)32(29)24(12-9-19(25)26)21(20(27)23-28)10-13-30-14-11-21/h1-8,28H,9-14H2,(H,23,27)(H,25,26)
InChIKeyHKSDLFMZSLXBRD-UHFFFAOYSA-N
XLogP2.47
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid (CID 87546512) is 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid is O=C(O)CCN(S(=O)c1ccc(Oc2ccc(F)cc2)cc1)C1(C(=O)NO)CCOCC1.
What is the InChIKey of 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid?
The InChIKey is HKSDLFMZSLXBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O7S/c22-15-1-3-16(4-2-15)31-17-5-7-18(8-6-17)32(29)24(12-9-19(25)26)21(20(27)23-28)10-13-30-14-11-21/h1-8,28H,9-14H2,(H,23,27)(H,25,26).
What are the key properties of 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid?
3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid has a molecular weight of 466.49 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenoxy)phenyl]sulfinyl-[4-(hydroxycarbamoyl)oxan-4-yl]amino]propanoic acid is sourced from PubChem (CID 87546512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).