3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid

C27H30FNO4S — CID 57116832

IUPAC3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSCc3ccc(F)cc3)nc2CCC(=O)O)cc1
InChIInChI=1S/C27H30FNO4S/c1-32-24-12-7-20(8-13-24)4-2-3-17-33-26-15-11-23(29-25(26)14-16-27(30)31)19-34-18-21-5-9-22(28)10-6-21/h5-13,15H,2-4,14,16-19H2,1H3,(H,30,31)
InChIKeyDUBZVELDHKBEKT-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.08
Rot. Bonds14

About 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid

3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid (PubChem CID 57116832) has the molecular formula C27H30FNO4S and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid
PubChem CID57116832
Molecular FormulaC27H30FNO4S
Molecular Weight483.61 g/mol
Exact Mass483.19
IUPAC Name3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSCc3ccc(F)cc3)nc2CCC(=O)O)cc1
InChIInChI=1S/C27H30FNO4S/c1-32-24-12-7-20(8-13-24)4-2-3-17-33-26-15-11-23(29-25(26)14-16-27(30)31)19-34-18-21-5-9-22(28)10-6-21/h5-13,15H,2-4,14,16-19H2,1H3,(H,30,31)
InChIKeyDUBZVELDHKBEKT-UHFFFAOYSA-N
XLogP6.08
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid (CID 57116832) is 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid is COc1ccc(CCCCOc2ccc(CSCc3ccc(F)cc3)nc2CCC(=O)O)cc1.
What is the InChIKey of 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid?
The InChIKey is DUBZVELDHKBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4S/c1-32-24-12-7-20(8-13-24)4-2-3-17-33-26-15-11-23(29-25(26)14-16-27(30)31)19-34-18-21-5-9-22(28)10-6-21/h5-13,15H,2-4,14,16-19H2,1H3,(H,30,31).
What are the key properties of 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid?
3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid has a molecular weight of 483.61 g/mol, XLogP of 6.08, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-fluorophenyl)methylsulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 57116832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).