[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C15H21N3O4S — CID 2128137

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C15H21N3O4S/c1-10(2)6-8-17-15(21)18-12(19)9-22-14(20)11-5-4-7-16-13(11)23-3/h4-5,7,10H,6,8-9H2,1-3H3,(H2,17,18,19,21)
InChIKeySRCXDWPVEOKNCD-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.83
Rot. Bonds7

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 2128137) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID2128137
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)NC(=O)NCCC(C)C
InChIInChI=1S/C15H21N3O4S/c1-10(2)6-8-17-15(21)18-12(19)9-22-14(20)11-5-4-7-16-13(11)23-3/h4-5,7,10H,6,8-9H2,1-3H3,(H2,17,18,19,21)
InChIKeySRCXDWPVEOKNCD-UHFFFAOYSA-N
XLogP1.83
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 2128137) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)NC(=O)NCCC(C)C.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is SRCXDWPVEOKNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-10(2)6-8-17-15(21)18-12(19)9-22-14(20)11-5-4-7-16-13(11)23-3/h4-5,7,10H,6,8-9H2,1-3H3,(H2,17,18,19,21).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2128137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).