4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid

C15H19NO6S — CID 121392888

IUPAC4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESCC(CCc1cc(C#CC2CC(O)C2)on1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C15H19NO6S/c1-15(14(18)19,23(2,20)21)6-5-11-9-13(22-16-11)4-3-10-7-12(17)8-10/h9-10,12,17H,5-8H2,1-2H3,(H,18,19)
InChIKeyUVCLNEQXVMCAHL-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.62
Rot. Bonds5

About 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid

4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 121392888) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID121392888
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid
SMILESCC(CCc1cc(C#CC2CC(O)C2)on1)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C15H19NO6S/c1-15(14(18)19,23(2,20)21)6-5-11-9-13(22-16-11)4-3-10-7-12(17)8-10/h9-10,12,17H,5-8H2,1-2H3,(H,18,19)
InChIKeyUVCLNEQXVMCAHL-UHFFFAOYSA-N
XLogP0.62
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid (CID 121392888) is 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid is CC(CCc1cc(C#CC2CC(O)C2)on1)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is UVCLNEQXVMCAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-15(14(18)19,23(2,20)21)6-5-11-9-13(22-16-11)4-3-10-7-12(17)8-10/h9-10,12,17H,5-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid?
4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 341.39 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 121392888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).