3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid

C25H40O6S2 — CID 14097586

IUPAC3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(OC)cc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H40O6S2/c1-3-4-5-6-7-8-9-10-11-16-31-22-13-12-20(30-2)19-21(22)25(32-17-14-23(26)27)33-18-15-24(28)29/h12-13,19,25H,3-11,14-18H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIYWIRJBMFCOWHN-UHFFFAOYSA-N
MW500.72 g/mol
LogP7.02
Rot. Bonds21

About 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid

3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14097586) has the molecular formula C25H40O6S2 and a molecular weight of 500.72 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
PubChem CID14097586
Molecular FormulaC25H40O6S2
Molecular Weight500.72 g/mol
Exact Mass500.23
IUPAC Name3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(OC)cc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C25H40O6S2/c1-3-4-5-6-7-8-9-10-11-16-31-22-13-12-20(30-2)19-21(22)25(32-17-14-23(26)27)33-18-15-24(28)29/h12-13,19,25H,3-11,14-18H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyIYWIRJBMFCOWHN-UHFFFAOYSA-N
XLogP7.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(4-Butoxybenzyl)sulfanyl]butanedioic acid
CID 660627
3-[2-Carboxyethylsulfanyl-(2-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097575
3-[2-Carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097579
3-[2-Carboxyethylsulfanyl-(3-nonoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097580
3-[(5-Bromo-2-undecoxyphenyl)-(2-carboxyethylsulfanyl)methyl]sulfanylpropanoic acid
CID 14097587
3-[2-Carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097589
2-[(4-Ethoxybenzyl)sulfanyl]butanedioic acid
CID 659321
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10949632
4-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-butyric acid
CID 10971946
3-[2-Oxo-3-(4-tetradecyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11027021
5-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-pentanoic acid
CID 11102211
3-[2-Carboxyethylsulfanyl-(3-tridecoxyphenyl)methyl]sulfanylpropanoic acid
CID 44281963

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid (CID 14097586) is 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid is CCCCCCCCCCCOc1ccc(OC)cc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is IYWIRJBMFCOWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O6S2/c1-3-4-5-6-7-8-9-10-11-16-31-22-13-12-20(30-2)19-21(22)25(32-17-14-23(26)27)33-18-15-24(28)29/h12-13,19,25H,3-11,14-18H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 500.72 g/mol, XLogP of 7.02, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).