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

C12H16N2O3S — CID 112650448

IUPAC2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ncccc1C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8-4-3-5-13-10(8)6-18-7-11(12(16)17)14-9(2)15/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZQKAQCVVYLSXAV-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.21
Rot. Bonds6

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

2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid (PubChem CID 112650448) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
PubChem CID112650448
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1ncccc1C)C(=O)O
InChIInChI=1S/C12H16N2O3S/c1-8-4-3-5-13-10(8)6-18-7-11(12(16)17)14-9(2)15/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyZQKAQCVVYLSXAV-UHFFFAOYSA-N
XLogP1.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650449
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693
(2R)-2-acetamido-3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]propanoic acid
CID 107774788
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 107768555
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanedioic acid
CID 107147287
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid (CID 112650448) is 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCc1ncccc1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
The InChIKey is ZQKAQCVVYLSXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-8-4-3-5-13-10(8)6-18-7-11(12(16)17)14-9(2)15/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid has a molecular weight of 268.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 112650448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).