2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid

C11H14N2O3S — CID 107768382

IUPAC2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cc(C)ccn1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-7-3-4-12-10(5-7)17-6-9(11(15)16)13-8(2)14/h3-5,9H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWVWWOKCVIPBSJO-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.07
Rot. Bonds5

About 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid

2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid (PubChem CID 107768382) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid
PubChem CID107768382
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cc(C)ccn1)C(=O)O
InChIInChI=1S/C11H14N2O3S/c1-7-3-4-12-10(5-7)17-6-9(11(15)16)13-8(2)14/h3-5,9H,6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWVWWOKCVIPBSJO-UHFFFAOYSA-N
XLogP1.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107768334
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096
(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid
CID 107775308
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-2-[(2-phenylacetyl)amino]-3-pyridin-2-ylsulfanylpropanoic acid
CID 149150673
(2R)-2-acetamido-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylsulfanyl)propanoic acid
CID 114000104
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid (CID 107768382) is 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid is CC(=O)NC(CSc1cc(C)ccn1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid?
The InChIKey is WVWWOKCVIPBSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-7-3-4-12-10(5-7)17-6-9(11(15)16)13-8(2)14/h3-5,9H,6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid?
2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid is sourced from PubChem (CID 107768382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).