4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid

C12H18N2O5S — CID 62479861

IUPAC4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESCOCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-19-8-4-11(12(15)16)14-20(17,18)9-5-10-2-6-13-7-3-10/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyMCPAFPKACRWNNX-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.03
Rot. Bonds9

About 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid

4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (PubChem CID 62479861) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
PubChem CID62479861
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESCOCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-19-8-4-11(12(15)16)14-20(17,18)9-5-10-2-6-13-7-3-10/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyMCPAFPKACRWNNX-UHFFFAOYSA-N
XLogP0.03
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
2-[(4-fluorophenyl)methylsulfonylamino]-4-methoxybutanoic acid
CID 62478270
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
CID 60890946
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
N-(4-hydroxypentan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 113376640
5-methoxy-2-[(2-pyridin-4-ylacetyl)amino]pentanoic acid
CID 81076913

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The IUPAC name of 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (CID 62479861) is 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is COCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The InChIKey is MCPAFPKACRWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-19-8-4-11(12(15)16)14-20(17,18)9-5-10-2-6-13-7-3-10/h2-3,6-7,11,14H,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 62479861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).