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

C24H38O6S2 — CID 14097589

IUPAC3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(O)cc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H38O6S2/c1-2-3-4-5-6-7-8-9-10-15-30-21-12-11-19(25)18-20(21)24(31-16-13-22(26)27)32-17-14-23(28)29/h11-12,18,24-25H,2-10,13-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyCEZOAWAOXBVCPM-UHFFFAOYSA-N
MW486.70 g/mol
LogP6.72
Rot. Bonds20

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

3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid (PubChem CID 14097589) has the molecular formula C24H38O6S2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
PubChem CID14097589
Molecular FormulaC24H38O6S2
Molecular Weight486.70 g/mol
Exact Mass486.21
IUPAC Name3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(O)cc1C(SCCC(=O)O)SCCC(=O)O
InChIInChI=1S/C24H38O6S2/c1-2-3-4-5-6-7-8-9-10-15-30-21-12-11-19(25)18-20(21)24(31-16-13-22(26)27)32-17-14-23(28)29/h11-12,18,24-25H,2-10,13-17H2,1H3,(H,26,27)(H,28,29)
InChIKeyCEZOAWAOXBVCPM-UHFFFAOYSA-N
XLogP6.72
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 56.72
H-Bond Donors ≤ 53
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'}

Analyze 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-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

Related Compounds

Oxeglitazar
CID 6445229
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-[2-Carboxyethylsulfanyl-(5-methoxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097586
3-[3-(4-Decyloxy-phenoxy)-2-oxo-propylsulfanyl]-propionic acid
CID 10949632
3-[2-Oxo-3-(4-tetradecyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11027021
3-[2-Carboxyethylsulfanyl-(3-tridecoxyphenyl)methyl]sulfanylpropanoic acid
CID 44281963
3-[2-carboxyethylsulfanyl-[3-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid
CID 44282432
3-[2-Carboxyethylsulfanyl-(2-nonoxyphenyl)methyl]sulfanylpropanoic acid
CID 14097576
3-[3-(4-Decyloxy-phenoxy)-propylsulfanyl]-propionic acid
CID 11761108
3-[2-carboxyethylsulfanyl-[2-[(2E,5E)-undeca-2,5-dienoxy]phenyl]methyl]sulfanylpropanoic acid
CID 14097577

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid (CID 14097589) is 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid is CCCCCCCCCCCOc1ccc(O)cc1C(SCCC(=O)O)SCCC(=O)O.
What is the InChIKey of 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
The InChIKey is CEZOAWAOXBVCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O6S2/c1-2-3-4-5-6-7-8-9-10-15-30-21-12-11-19(25)18-20(21)24(31-16-13-22(26)27)32-17-14-23(28)29/h11-12,18,24-25H,2-10,13-17H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid?
3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid has a molecular weight of 486.70 g/mol, XLogP of 6.72, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethylsulfanyl-(5-hydroxy-2-undecoxyphenyl)methyl]sulfanylpropanoic acid is sourced from PubChem (CID 14097589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).