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

C20H27NO5S — CID 58934205

IUPAC2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccs2)nc1COC1CCCC(COC(C)(C)C(=O)O)C1
InChIInChI=1S/C20H27NO5S/c1-13-16(21-18(26-13)17-8-5-9-27-17)12-24-15-7-4-6-14(10-15)11-25-20(2,3)19(22)23/h5,8-9,14-15H,4,6-7,10-12H2,1-3H3,(H,22,23)
InChIKeyLNDXKPCIVGRVEH-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.67
Rot. Bonds8

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

2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid (PubChem CID 58934205) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
PubChem CID58934205
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid
SMILESCc1oc(-c2cccs2)nc1COC1CCCC(COC(C)(C)C(=O)O)C1
InChIInChI=1S/C20H27NO5S/c1-13-16(21-18(26-13)17-8-5-9-27-17)12-24-15-7-4-6-14(10-15)11-25-20(2,3)19(22)23/h5,8-9,14-15H,4,6-7,10-12H2,1-3H3,(H,22,23)
InChIKeyLNDXKPCIVGRVEH-UHFFFAOYSA-N
XLogP4.67
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid (CID 58934205) is 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid is Cc1oc(-c2cccs2)nc1COC1CCCC(COC(C)(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
The InChIKey is LNDXKPCIVGRVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-13-16(21-18(26-13)17-8-5-9-27-17)12-24-15-7-4-6-14(10-15)11-25-20(2,3)19(22)23/h5,8-9,14-15H,4,6-7,10-12H2,1-3H3,(H,22,23).
What are the key properties of 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid?
2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid has a molecular weight of 393.51 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 58934205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).