3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid

C24H32O5S — CID 54245334

IUPAC3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid
SMILESO=C(O)CCSC(CC(=O)O)c1occc1CCCCCCCCc1ccccc1
InChIInChI=1S/C24H32O5S/c25-22(26)15-17-30-21(18-23(27)28)24-20(14-16-29-24)13-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-12,14,16,21H,1-4,6,9-10,13,15,17-18H2,(H,25,26)(H,27,28)
InChIKeyQSWYPUNVWOLIEC-UHFFFAOYSA-N
MW432.58 g/mol
LogP6.13
Rot. Bonds16

About 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid

3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid (PubChem CID 54245334) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid
PubChem CID54245334
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid
SMILESO=C(O)CCSC(CC(=O)O)c1occc1CCCCCCCCc1ccccc1
InChIInChI=1S/C24H32O5S/c25-22(26)15-17-30-21(18-23(27)28)24-20(14-16-29-24)13-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-12,14,16,21H,1-4,6,9-10,13,15,17-18H2,(H,25,26)(H,27,28)
InChIKeyQSWYPUNVWOLIEC-UHFFFAOYSA-N
XLogP6.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

disodium bis((2S,3R)-3-(2-carboxyethylsulfanyl)-2-hydroxy-3-[2-(8-phenyloctyl)phenyl]propanoate)
CID 139612522
3-(8-phenyloctan-3-ylsulfanyl)propanoic acid
CID 174249496
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
15-phenylpentadecanoic acid
CID 2737151
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
sodium;hydride;5-[5-(6-phenylhexyl)thiophen-2-yl]pentanoic acid
CID 173398907
5-[2-(8-phenyloctyl)phenyl]nonanedioic acid
CID 57285894
heptylbenzene;3-methylbutanoic acid
CID 155109045
5-phenylpentanoic acid;2-phosphonoacetic acid
CID 67686040
diphenylphosphanium;5-phenylpentanoic acid
CID 142371989
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid?
The IUPAC name of 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid (CID 54245334) is 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid.
What is the SMILES notation for 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid?
The canonical SMILES for 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid is O=C(O)CCSC(CC(=O)O)c1occc1CCCCCCCCc1ccccc1.
What is the InChIKey of 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid?
The InChIKey is QSWYPUNVWOLIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5S/c25-22(26)15-17-30-21(18-23(27)28)24-20(14-16-29-24)13-9-4-2-1-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-12,14,16,21H,1-4,6,9-10,13,15,17-18H2,(H,25,26)(H,27,28).
What are the key properties of 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid?
3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid has a molecular weight of 432.58 g/mol, XLogP of 6.13, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethylsulfanyl)-3-[3-(8-phenyloctyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 54245334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).