3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid

C24H38O4S3 — CID 14835274

IUPAC3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCSc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H38O4S3/c1-2-3-4-5-6-7-8-9-12-17-29-21-14-11-10-13-20(21)24(30-18-15-22(25)26)31-19-16-23(27)28/h10-11,13-14,24H,2-9,12,15-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyQLCZDHMXLNJXHS-UHFFFAOYSA-N
MW486.77 g/mol
LogP7.72
Rot. Bonds20

About 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14835274) has the molecular formula C24H38O4S3 and a molecular weight of 486.77 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid
PubChem CID14835274
Molecular FormulaC24H38O4S3
Molecular Weight486.77 g/mol
Exact Mass486.19
IUPAC Name3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCSc1ccccc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H38O4S3/c1-2-3-4-5-6-7-8-9-12-17-29-21-14-11-10-13-20(21)24(30-18-15-22(25)26)31-19-16-23(27)28/h10-11,13-14,24H,2-9,12,15-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyQLCZDHMXLNJXHS-UHFFFAOYSA-N
XLogP7.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid (CID 14835274) is 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid is CCCCCCCCCCCSc1ccccc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is QLCZDHMXLNJXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4S3/c1-2-3-4-5-6-7-8-9-12-17-29-21-14-11-10-13-20(21)24(30-18-15-22(25)26)31-19-16-23(27)28/h10-11,13-14,24H,2-9,12,15-19H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 486.77 g/mol, XLogP of 7.72, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(2-undecylsulfanylphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14835274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).