2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid

C26H37NO6S — CID 167036431

IUPAC2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid
SMILESCCCc1sc(CC(OC2CCCC2)C(O)c2cc(OC)c(C)c(OC)c2)nc1C(C)C(=O)O
InChIInChI=1S/C26H37NO6S/c1-6-9-22-24(16(3)26(29)30)27-23(34-22)14-21(33-18-10-7-8-11-18)25(28)17-12-19(31-4)15(2)20(13-17)32-5/h12-13,16,18,21,25,28H,6-11,14H2,1-5H3,(H,29,30)
InChIKeyYIXUNVMUZZZIGJ-UHFFFAOYSA-N
MW491.65 g/mol
LogP5.21
Rot. Bonds12

About 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid

2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid (PubChem CID 167036431) has the molecular formula C26H37NO6S and a molecular weight of 491.65 g/mol. Its IUPAC name is 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid
PubChem CID167036431
Molecular FormulaC26H37NO6S
Molecular Weight491.65 g/mol
Exact Mass491.23
IUPAC Name2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid
SMILESCCCc1sc(CC(OC2CCCC2)C(O)c2cc(OC)c(C)c(OC)c2)nc1C(C)C(=O)O
InChIInChI=1S/C26H37NO6S/c1-6-9-22-24(16(3)26(29)30)27-23(34-22)14-21(33-18-10-7-8-11-18)25(28)17-12-19(31-4)15(2)20(13-17)32-5/h12-13,16,18,21,25,28H,6-11,14H2,1-5H3,(H,29,30)
InChIKeyYIXUNVMUZZZIGJ-UHFFFAOYSA-N
XLogP5.21
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid (CID 167036431) is 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid is CCCc1sc(CC(OC2CCCC2)C(O)c2cc(OC)c(C)c(OC)c2)nc1C(C)C(=O)O.
What is the InChIKey of 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is YIXUNVMUZZZIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6S/c1-6-9-22-24(16(3)26(29)30)27-23(34-22)14-21(33-18-10-7-8-11-18)25(28)17-12-19(31-4)15(2)20(13-17)32-5/h12-13,16,18,21,25,28H,6-11,14H2,1-5H3,(H,29,30).
What are the key properties of 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid?
2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 491.65 g/mol, XLogP of 5.21, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-cyclopentyloxy-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-5-propyl-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 167036431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).