5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid

C13H20N2O5S — CID 81086349

IUPAC5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
SMILESCOCCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-20-9-2-3-12(13(16)17)15-21(18,19)10-6-11-4-7-14-8-5-11/h4-5,7-8,12,15H,2-3,6,9-10H2,1H3,(H,16,17)
InChIKeyLHTIVIRLUVCVRA-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.42
Rot. Bonds10

About 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid

5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid (PubChem CID 81086349) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
PubChem CID81086349
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
SMILESCOCCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C13H20N2O5S/c1-20-9-2-3-12(13(16)17)15-21(18,19)10-6-11-4-7-14-8-5-11/h4-5,7-8,12,15H,2-3,6,9-10H2,1H3,(H,16,17)
InChIKeyLHTIVIRLUVCVRA-UHFFFAOYSA-N
XLogP0.42
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 60892085
5-methoxy-2-[(2-pyridin-4-ylacetyl)amino]pentanoic acid
CID 81076913
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
CID 104936567
5-methoxy-2-(pyrimidin-4-ylamino)pentanoic acid
CID 81077805
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
CID 60890946
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006
5-methoxy-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 81077244
2-[(3-fluoro-2-pyridinyl)sulfonylamino]-5-methoxypentanoic acid
CID 103298878
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid?
The IUPAC name of 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid (CID 81086349) is 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid.
What is the SMILES notation for 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid?
The canonical SMILES for 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid is COCCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O.
What is the InChIKey of 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid?
The InChIKey is LHTIVIRLUVCVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-20-9-2-3-12(13(16)17)15-21(18,19)10-6-11-4-7-14-8-5-11/h4-5,7-8,12,15H,2-3,6,9-10H2,1H3,(H,16,17).
What are the key properties of 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid?
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid has a molecular weight of 316.38 g/mol, XLogP of 0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid is sourced from PubChem (CID 81086349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).