3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid

C18H29NO3S — CID 71175615

IUPAC3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid
SMILESCCCCCCC#CC1CCC(=O)N1CCCSCCC(=O)O
InChIInChI=1S/C18H29NO3S/c1-2-3-4-5-6-7-9-16-10-11-17(20)19(16)13-8-14-23-15-12-18(21)22/h16H,2-6,8,10-15H2,1H3,(H,21,22)
InChIKeyCJKBGKWXYVYZQS-UHFFFAOYSA-N
MW339.50 g/mol
LogP3.55
Rot. Bonds11

About 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid

3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid (PubChem CID 71175615) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid
PubChem CID71175615
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Name3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid
SMILESCCCCCCC#CC1CCC(=O)N1CCCSCCC(=O)O
InChIInChI=1S/C18H29NO3S/c1-2-3-4-5-6-7-9-16-10-11-17(20)19(16)13-8-14-23-15-12-18(21)22/h16H,2-6,8,10-15H2,1H3,(H,21,22)
InChIKeyCJKBGKWXYVYZQS-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-(3-Hydroxyoct-1-ynyl)-5-oxopyrrolidin-1-yl]propylsulfanyl]propanoic acid
CID 9946712
4-[2-(2-Methyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
CID 59752142
4-[2-(2-Ethyl-5-oxopyrrolidin-1-yl)ethylsulfanyl]butanoic acid
CID 68245847
2-(1-Cycloheptyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
CID 43638352
4-[Propan-2-yl(thiolane-2-carbonyl)amino]butanoic acid
CID 64166864
3-Hept-6-ynoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 108020214
2-Ethyl-3-hept-6-ynoyl-1,3-thiazolidine-4-carboxylic acid
CID 108020217
3-Hept-6-ynoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 114028513

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid?
The IUPAC name of 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid (CID 71175615) is 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid?
The canonical SMILES for 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid is CCCCCCC#CC1CCC(=O)N1CCCSCCC(=O)O.
What is the InChIKey of 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid?
The InChIKey is CJKBGKWXYVYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3S/c1-2-3-4-5-6-7-9-16-10-11-17(20)19(16)13-8-14-23-15-12-18(21)22/h16H,2-6,8,10-15H2,1H3,(H,21,22).
What are the key properties of 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid?
3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid has a molecular weight of 339.50 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oct-1-ynyl-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoic acid is sourced from PubChem (CID 71175615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).