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

C24H38O5S2 — CID 14097579

IUPAC3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1cccc(C(SCCC(=O)O)SCCC(=O)O)c1
InChIInChI=1S/C24H38O5S2/c1-2-3-4-5-6-7-8-9-10-16-29-21-13-11-12-20(19-21)24(30-17-14-22(25)26)31-18-15-23(27)28/h11-13,19,24H,2-10,14-18H2,1H3,(H,25,26)(H,27,28)
InChIKeyQXMCPJKVYIEUSQ-UHFFFAOYSA-N
MW470.70 g/mol
LogP7.01
Rot. Bonds20

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

3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14097579) has the molecular formula C24H38O5S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid
PubChem CID14097579
Molecular FormulaC24H38O5S2
Molecular Weight470.70 g/mol
Exact Mass470.22
IUPAC Name3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1cccc(C(SCCC(=O)O)SCCC(=O)O)c1
InChIInChI=1S/C24H38O5S2/c1-2-3-4-5-6-7-8-9-10-16-29-21-13-11-12-20(19-21)24(30-17-14-22(25)26)31-18-15-23(27)28/h11-13,19,24H,2-10,14-18H2,1H3,(H,25,26)(H,27,28)
InChIKeyQXMCPJKVYIEUSQ-UHFFFAOYSA-N
XLogP7.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.01
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'}

Analyze 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid (CID 14097579) is 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid is CCCCCCCCCCCOc1cccc(C(SCCC(=O)O)SCCC(=O)O)c1.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is QXMCPJKVYIEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5S2/c1-2-3-4-5-6-7-8-9-10-16-29-21-13-11-12-20(19-21)24(30-17-14-22(25)26)31-18-15-23(27)28/h11-13,19,24H,2-10,14-18H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 470.70 g/mol, XLogP of 7.01, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(3-undecoxyphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).