3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid

C12H17NO6S — CID 103172931

IUPAC3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid
SMILESCOc1ccnc(CS(=O)(=O)C(C)CC(=O)O)c1OC
InChIInChI=1S/C12H17NO6S/c1-8(6-11(14)15)20(16,17)7-9-12(19-3)10(18-2)4-5-13-9/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyXFEPTDFRLHNKRY-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.88
Rot. Bonds7

About 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid

3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid (PubChem CID 103172931) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid
PubChem CID103172931
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid
SMILESCOc1ccnc(CS(=O)(=O)C(C)CC(=O)O)c1OC
InChIInChI=1S/C12H17NO6S/c1-8(6-11(14)15)20(16,17)7-9-12(19-3)10(18-2)4-5-13-9/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyXFEPTDFRLHNKRY-UHFFFAOYSA-N
XLogP0.88
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoate
CID 103172933
2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]propanoic acid
CID 103173703
2-acetamido-3-(3,4-dimethoxy-2-pyridinyl)propanoic acid
CID 103173065
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]butanoate
CID 103173707
2-[4-[(3,4-dimethoxy-2-pyridinyl)methyl]piperazin-1-yl]acetic acid
CID 103173472
2-(chloromethyl)-3,4-dimethoxypyridine
CID 5079722
methyl 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 103172037
2-[(3,4-dimethoxy-2-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 103172328
ethyl 2-[(3,4-dimethoxy-2-pyridinyl)methylamino]propanoate
CID 103172348
3-[(3,4-dimethoxy-2-pyridinyl)methyl-ethylamino]propanoic acid
CID 103173485
3-(5-methoxyisoquinolin-1-yl)sulfanylbutanoic acid
CID 106536837
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid (CID 103172931) is 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid is COc1ccnc(CS(=O)(=O)C(C)CC(=O)O)c1OC.
What is the InChIKey of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid?
The InChIKey is XFEPTDFRLHNKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-8(6-11(14)15)20(16,17)7-9-12(19-3)10(18-2)4-5-13-9/h4-5,8H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid?
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxy-2-pyridinyl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 103172931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).