2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid

C23H27NO5S — CID 68883566

IUPAC2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCC(C)OC(Cc1ccc(OCc2nc(-c3ccc(C)s3)oc2C)cc1)C(=O)O
InChIInChI=1S/C23H27NO5S/c1-5-14(2)28-20(23(25)26)12-17-7-9-18(10-8-17)27-13-19-16(4)29-22(24-19)21-11-6-15(3)30-21/h6-11,14,20H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyFZQQYHONIUSGOS-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.41
Rot. Bonds10

About 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid

2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 68883566) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
PubChem CID68883566
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
SMILESCCC(C)OC(Cc1ccc(OCc2nc(-c3ccc(C)s3)oc2C)cc1)C(=O)O
InChIInChI=1S/C23H27NO5S/c1-5-14(2)28-20(23(25)26)12-17-7-9-18(10-8-17)27-13-19-16(4)29-22(24-19)21-11-6-15(3)30-21/h6-11,14,20H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyFZQQYHONIUSGOS-UHFFFAOYSA-N
XLogP5.41
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid (CID 68883566) is 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid is CCC(C)OC(Cc1ccc(OCc2nc(-c3ccc(C)s3)oc2C)cc1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is FZQQYHONIUSGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-5-14(2)28-20(23(25)26)12-17-7-9-18(10-8-17)27-13-19-16(4)29-22(24-19)21-11-6-15(3)30-21/h6-11,14,20H,5,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid?
2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 429.54 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68883566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).