2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid

C11H15NO3S — CID 112651149

IUPAC2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCc1cccnc1CS(=O)CC(C)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-8-4-3-5-12-10(8)7-16(15)6-9(2)11(13)14/h3-5,9H,6-7H2,1-2H3,(H,13,14)
InChIKeyYNGDVEXVUGAQJZ-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.36
Rot. Bonds5

About 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid

2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid (PubChem CID 112651149) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
PubChem CID112651149
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCc1cccnc1CS(=O)CC(C)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-8-4-3-5-12-10(8)7-16(15)6-9(2)11(13)14/h3-5,9H,6-7H2,1-2H3,(H,13,14)
InChIKeyYNGDVEXVUGAQJZ-UHFFFAOYSA-N
XLogP1.36
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651143
2-methyl-3-(quinolin-4-ylmethylsulfinyl)propanoic acid
CID 79240694
2-methyl-3-[(3-methyl-2-pyridinyl)methylcarbamoylamino]propanoic acid
CID 55205966
2-amino-3-(3-methyl-2-pyridinyl)propanoic acid
CID 3379209
2-(azetidin-3-ylmethylsulfinylmethyl)-3-methylpyridine
CID 112651648
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 64914967
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanedioic acid
CID 107147287
2-[2-methylpropyl-[(3-methyl-2-pyridinyl)methyl]amino]acetic acid
CID 112650859
2-amino-N-[(3-methyl-2-pyridinyl)methyl]propanamide
CID 63306534
2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650449

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid (CID 112651149) is 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid is Cc1cccnc1CS(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The InChIKey is YNGDVEXVUGAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-4-3-5-12-10(8)7-16(15)6-9(2)11(13)14/h3-5,9H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 112651149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).