4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid

C11H14N2O4S — CID 3287912

IUPAC4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C11H14N2O4S/c1-18-5-3-8(11(16)17)13-10(15)7-2-4-12-9(14)6-7/h2,4,6,8H,3,5H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyJXALEHXBFCONRU-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.31
Rot. Bonds6

About 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid

4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid (PubChem CID 3287912) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
PubChem CID3287912
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
SMILESCSCCC(NC(=O)c1cc[nH]c(=O)c1)C(=O)O
InChIInChI=1S/C11H14N2O4S/c1-18-5-3-8(11(16)17)13-10(15)7-2-4-12-9(14)6-7/h2,4,6,8H,3,5H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyJXALEHXBFCONRU-UHFFFAOYSA-N
XLogP0.31
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid (CID 3287912) is 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid is CSCCC(NC(=O)c1cc[nH]c(=O)c1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid?
The InChIKey is JXALEHXBFCONRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-18-5-3-8(11(16)17)13-10(15)7-2-4-12-9(14)6-7/h2,4,6,8H,3,5H2,1H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid has a molecular weight of 270.31 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 3287912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).