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

C12H16N2O4S — CID 107768693

IUPAC2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ncccc1C)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-8-4-3-5-13-10(8)6-19(18)7-11(12(16)17)14-9(2)15/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXJBHKEVEBTXSHF-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.23
Rot. Bonds6

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

2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid (PubChem CID 107768693) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
PubChem CID107768693
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ncccc1C)C(=O)O
InChIInChI=1S/C12H16N2O4S/c1-8-4-3-5-13-10(8)6-19(18)7-11(12(16)17)14-9(2)15/h3-5,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyXJBHKEVEBTXSHF-UHFFFAOYSA-N
XLogP0.23
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651149
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 112651143
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanedioic acid
CID 107147287
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
(2R)-2-acetamido-3-[(3-carbamoylphenyl)methylsulfinyl]propanoic acid
CID 107775553

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid (CID 107768693) is 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)Cc1ncccc1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid?
The InChIKey is XJBHKEVEBTXSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8-4-3-5-13-10(8)6-19(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)methylsulfinyl]propanoic acid?
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid has a molecular weight of 284.34 g/mol, XLogP of 0.23, 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)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107768693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).