3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid

C12H14N2O4S — CID 3063378

IUPAC3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-7(6-19-8(2)15)11(16)14-9-4-3-5-13-10(9)12(17)18/h3-5,7H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVTWPSLSBLUXLHO-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.63
Rot. Bonds5

About 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid

3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid (PubChem CID 3063378) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid
PubChem CID3063378
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)Nc1cccnc1C(=O)O
InChIInChI=1S/C12H14N2O4S/c1-7(6-19-8(2)15)11(16)14-9-4-3-5-13-10(9)12(17)18/h3-5,7H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyVTWPSLSBLUXLHO-UHFFFAOYSA-N
XLogP1.63
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid (CID 3063378) is 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid is CC(=O)SCC(C)C(=O)Nc1cccnc1C(=O)O.
What is the InChIKey of 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid?
The InChIKey is VTWPSLSBLUXLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-7(6-19-8(2)15)11(16)14-9-4-3-5-13-10(9)12(17)18/h3-5,7H,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid?
3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid has a molecular weight of 282.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylsulfanyl-2-methylpropanoyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 3063378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).