2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid

C11H14N2O3S2 — CID 54108365

IUPAC2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid
SMILESCSc1cc(C)nc(SC)c1CNC(=O)C(=O)O
InChIInChI=1S/C11H14N2O3S2/c1-6-4-8(17-2)7(10(13-6)18-3)5-12-9(14)11(15)16/h4H,5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNFINCDBAOWDKKV-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.53
Rot. Bonds4

About 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid

2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid (PubChem CID 54108365) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid
PubChem CID54108365
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid
SMILESCSc1cc(C)nc(SC)c1CNC(=O)C(=O)O
InChIInChI=1S/C11H14N2O3S2/c1-6-4-8(17-2)7(10(13-6)18-3)5-12-9(14)11(15)16/h4H,5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNFINCDBAOWDKKV-UHFFFAOYSA-N
XLogP1.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid (CID 54108365) is 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid is CSc1cc(C)nc(SC)c1CNC(=O)C(=O)O.
What is the InChIKey of 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid?
The InChIKey is NFINCDBAOWDKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-6-4-8(17-2)7(10(13-6)18-3)5-12-9(14)11(15)16/h4H,5H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid?
2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid has a molecular weight of 286.38 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]methylamino]-2-oxoacetic acid is sourced from PubChem (CID 54108365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).