3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

C27H36O4S2 — CID 14835276

IUPAC3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
SMILESCCCCc1ccc(CCCCc2ccccc2C(SCCC(=O)O)SCCC(=O)O)cc1
InChIInChI=1S/C27H36O4S2/c1-2-3-8-21-13-15-22(16-14-21)9-4-5-10-23-11-6-7-12-24(23)27(32-19-17-25(28)29)33-20-18-26(30)31/h6-7,11-16,27H,2-5,8-10,17-20H2,1H3,(H,28,29)(H,30,31)
InChIKeyPIIPEHUZGANZAY-UHFFFAOYSA-N
MW488.72 g/mol
LogP7.01
Rot. Bonds17

About 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid

3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (PubChem CID 14835276) has the molecular formula C27H36O4S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
PubChem CID14835276
Molecular FormulaC27H36O4S2
Molecular Weight488.72 g/mol
Exact Mass488.21
IUPAC Name3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
SMILESCCCCc1ccc(CCCCc2ccccc2C(SCCC(=O)O)SCCC(=O)O)cc1
InChIInChI=1S/C27H36O4S2/c1-2-3-8-21-13-15-22(16-14-21)9-4-5-10-23-11-6-7-12-24(23)27(32-19-17-25(28)29)33-20-18-26(30)31/h6-7,11-16,27H,2-5,8-10,17-20H2,1H3,(H,28,29)(H,30,31)
InChIKeyPIIPEHUZGANZAY-UHFFFAOYSA-N
XLogP7.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid (CID 14835276) is 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is CCCCc1ccc(CCCCc2ccccc2C(SCCC(=O)O)SCCC(=O)O)cc1.
What is the InChIKey of 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
The InChIKey is PIIPEHUZGANZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O4S2/c1-2-3-8-21-13-15-22(16-14-21)9-4-5-10-23-11-6-7-12-24(23)27(32-19-17-25(28)29)33-20-18-26(30)31/h6-7,11-16,27H,2-5,8-10,17-20H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid?
3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid has a molecular weight of 488.72 g/mol, XLogP of 7.01, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-butylphenyl)butyl]phenyl]-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14835276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).