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

C22H25NO5S — CID 68883238

IUPAC2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
SMILESCCC(C)OC(Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H25NO5S/c1-4-14(2)27-20(22(24)25)11-16-5-7-18(8-6-16)26-12-19-15(3)28-21(23-19)17-9-10-29-13-17/h5-10,13-14,20H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyUBXOXMFWDXQKTG-UHFFFAOYSA-N
MW415.51 g/mol
LogP5.10
Rot. Bonds10

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

2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid (PubChem CID 68883238) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
PubChem CID68883238
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
SMILESCCC(C)OC(Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C22H25NO5S/c1-4-14(2)27-20(22(24)25)11-16-5-7-18(8-6-16)26-12-19-15(3)28-21(23-19)17-9-10-29-13-17/h5-10,13-14,20H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyUBXOXMFWDXQKTG-UHFFFAOYSA-N
XLogP5.10
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

Aleglitazar
CID 10274777
(S)-2-Methyl-3-{4-[2-(5-methyl-2-thiophen-2-yl-oxazol-4-yl)-ethoxy]-phenyl}-2-phenoxy-propionic acid
CID 9890585
AD 5075
CID 128440
Phenylpropanoic acid derivative, 17a
CID 44246273
2-Methyl-c-5-{4-[5-methyl-2-(5-methylthiophen-2-yl)oxazol-4-ylmethoxy]benzyl}-1,3-dioxane-s-2-carboxylic acid
CID 44577684
2-Methyl-c-5-{4-[2-(5-methyl-2-(5-methylthiophen-2-yl)oxazol-4-yl)ethoxy]benzyl}-1,3-dioxane-s-2-carboxylic acid
CID 44577685
(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 53233135
(2S)-Ethoxy-3-[4-(5-methyl-2-thiophen-2-yl-oxazol-4-ylmethoxy)-phenyl]-propanoic acid
CID 56659347
(2S)-2-ethoxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 56659348
(2S)-2-ethoxy-3-[4-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 56669689
(2S)-2-ethoxy-3-[4-[2-[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 56669690
(2S)-2-ethoxy-3-[4-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 56679849

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid (CID 68883238) is 2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-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-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid is CCC(C)OC(Cc1ccc(OCc2nc(-c3ccsc3)oc2C)cc1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
The InChIKey is UBXOXMFWDXQKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-4-14(2)27-20(22(24)25)11-16-5-7-18(8-6-16)26-12-19-15(3)28-21(23-19)17-9-10-29-13-17/h5-10,13-14,20H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid?
2-butan-2-yloxy-3-[4-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid has a molecular weight of 415.51 g/mol, XLogP of 5.10, 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-thiophen-3-yl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 68883238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).