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

C22H34O5S2 — CID 14097580

IUPAC3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCOc1cccc(C(SCCC(=O)O)SCCC(=O)O)c1
InChIInChI=1S/C22H34O5S2/c1-2-3-4-5-6-7-8-14-27-19-11-9-10-18(17-19)22(28-15-12-20(23)24)29-16-13-21(25)26/h9-11,17,22H,2-8,12-16H2,1H3,(H,23,24)(H,25,26)
InChIKeyPNLVUVAWZGCJHS-UHFFFAOYSA-N
MW442.64 g/mol
LogP6.23
Rot. Bonds18

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

3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14097580) has the molecular formula C22H34O5S2 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid
PubChem CID14097580
Molecular FormulaC22H34O5S2
Molecular Weight442.64 g/mol
Exact Mass442.18
IUPAC Name3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCOc1cccc(C(SCCC(=O)O)SCCC(=O)O)c1
InChIInChI=1S/C22H34O5S2/c1-2-3-4-5-6-7-8-14-27-19-11-9-10-18(17-19)22(28-15-12-20(23)24)29-16-13-21(25)26/h9-11,17,22H,2-8,12-16H2,1H3,(H,23,24)(H,25,26)
InChIKeyPNLVUVAWZGCJHS-UHFFFAOYSA-N
XLogP6.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.23
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-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid (CID 14097580) is 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid is CCCCCCCCCOc1cccc(C(SCCC(=O)O)SCCC(=O)O)c1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is PNLVUVAWZGCJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5S2/c1-2-3-4-5-6-7-8-14-27-19-11-9-10-18(17-19)22(28-15-12-20(23)24)29-16-13-21(25)26/h9-11,17,22H,2-8,12-16H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 442.64 g/mol, XLogP of 6.23, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).