4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid

C15H16N2O3S — CID 43081708

IUPAC4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-21-9-8-13(15(19)20)17-14(18)12-7-6-10-4-2-3-5-11(10)16-12/h2-7,13H,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKOZNFOKLLSBCEU-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.17
Rot. Bonds6

About 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid

4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid (PubChem CID 43081708) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid
PubChem CID43081708
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid
SMILESCSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-21-9-8-13(15(19)20)17-14(18)12-7-6-10-4-2-3-5-11(10)16-12/h2-7,13H,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyKOZNFOKLLSBCEU-UHFFFAOYSA-N
XLogP2.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid (CID 43081708) is 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid is CSCCC(NC(=O)c1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid?
The InChIKey is KOZNFOKLLSBCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-21-9-8-13(15(19)20)17-14(18)12-7-6-10-4-2-3-5-11(10)16-12/h2-7,13H,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid?
4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(quinoline-2-carbonylamino)butanoic acid is sourced from PubChem (CID 43081708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).