3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid

C25H29NO4S — CID 11751021

IUPAC3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1
InChIInChI=1S/C25H29NO4S/c1-4-19-5-9-24(22(14-19)23-15-31-16-26-23)30-18(3)11-12-29-21-8-6-20(17(2)13-21)7-10-25(27)28/h5-6,8-9,13-16,18H,4,7,10-12H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyAMPYGPPEIAEMQM-GOSISDBHSA-N
MW439.58 g/mol
LogP5.93
Rot. Bonds11

About 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid (PubChem CID 11751021) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
PubChem CID11751021
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1
InChIInChI=1S/C25H29NO4S/c1-4-19-5-9-24(22(14-19)23-15-31-16-26-23)30-18(3)11-12-29-21-8-6-20(17(2)13-21)7-10-25(27)28/h5-6,8-9,13-16,18H,4,7,10-12H2,1-3H3,(H,27,28)/t18-/m1/s1
InChIKeyAMPYGPPEIAEMQM-GOSISDBHSA-N
XLogP5.93
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid (CID 11751021) is 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1.
What is the InChIKey of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
The InChIKey is AMPYGPPEIAEMQM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-4-19-5-9-24(22(14-19)23-15-31-16-26-23)30-18(3)11-12-29-21-8-6-20(17(2)13-21)7-10-25(27)28/h5-6,8-9,13-16,18H,4,7,10-12H2,1-3H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid has a molecular weight of 439.58 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-[4-ethyl-2-(1,3-thiazol-4-yl)phenoxy]butoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11751021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).