4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid

C15H22N2O4S — CID 82031433

IUPAC4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
SMILESCSCCC(NC(=O)CCCCn1ccccc1=O)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-22-11-8-12(15(20)21)16-13(18)6-2-4-9-17-10-5-3-7-14(17)19/h3,5,7,10,12H,2,4,6,8-9,11H2,1H3,(H,16,18)(H,20,21)
InChIKeyJJBRSRMDMQBGHG-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.34
Rot. Bonds10

About 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid

4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid (PubChem CID 82031433) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
PubChem CID82031433
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
SMILESCSCCC(NC(=O)CCCCn1ccccc1=O)C(=O)O
InChIInChI=1S/C15H22N2O4S/c1-22-11-8-12(15(20)21)16-13(18)6-2-4-9-17-10-5-3-7-14(17)19/h3,5,7,10,12H,2,4,6,8-9,11H2,1H3,(H,16,18)(H,20,21)
InChIKeyJJBRSRMDMQBGHG-UHFFFAOYSA-N
XLogP1.34
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid (CID 82031433) is 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid is CSCCC(NC(=O)CCCCn1ccccc1=O)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
The InChIKey is JJBRSRMDMQBGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-22-11-8-12(15(20)21)16-13(18)6-2-4-9-17-10-5-3-7-14(17)19/h3,5,7,10,12H,2,4,6,8-9,11H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid?
4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid has a molecular weight of 326.42 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid is sourced from PubChem (CID 82031433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).