3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid

C20H20FIN2O7S — CID 87646043

IUPAC3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid
SMILESO=C(O)CCN(C1(C(=O)N(O)I)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FIN2O7S/c21-14-2-4-15(5-3-14)31-16-6-8-17(9-7-16)32(29,30)23(13-10-18(25)26)20(11-1-12-20)19(27)24(22)28/h2-9,28H,1,10-13H2,(H,25,26)
InChIKeyKEUDJZUEQYRLKY-UHFFFAOYSA-N
MW578.36 g/mol
LogP3.57
Rot. Bonds9

About 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid

3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid (PubChem CID 87646043) has the molecular formula C20H20FIN2O7S and a molecular weight of 578.36 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid
PubChem CID87646043
Molecular FormulaC20H20FIN2O7S
Molecular Weight578.36 g/mol
Exact Mass578.00
IUPAC Name3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid
SMILESO=C(O)CCN(C1(C(=O)N(O)I)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C20H20FIN2O7S/c21-14-2-4-15(5-3-14)31-16-6-8-17(9-7-16)32(29,30)23(13-10-18(25)26)20(11-1-12-20)19(27)24(22)28/h2-9,28H,1,10-13H2,(H,25,26)
InChIKeyKEUDJZUEQYRLKY-UHFFFAOYSA-N
XLogP3.57
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid (CID 87646043) is 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid is O=C(O)CCN(C1(C(=O)N(O)I)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid?
The InChIKey is KEUDJZUEQYRLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FIN2O7S/c21-14-2-4-15(5-3-14)31-16-6-8-17(9-7-16)32(29,30)23(13-10-18(25)26)20(11-1-12-20)19(27)24(22)28/h2-9,28H,1,10-13H2,(H,25,26).
What are the key properties of 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid?
3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid has a molecular weight of 578.36 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluorophenoxy)phenyl]sulfonyl-[1-[hydroxy(iodo)carbamoyl]cyclobutyl]amino]propanoic acid is sourced from PubChem (CID 87646043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).