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

C12H18N2O4S2 — CID 60892085

IUPAC4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESCSCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O4S2/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)
InChIKeyGWJSGAPYBCHRJE-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.75
Rot. Bonds9

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

4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (PubChem CID 60892085) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
PubChem CID60892085
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Name4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
SMILESCSCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O
InChIInChI=1S/C12H18N2O4S2/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)
InChIKeyGWJSGAPYBCHRJE-UHFFFAOYSA-N
XLogP0.75
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
2-(ethylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 4961765
(2R)-2-[(3-methoxy-3-oxopropyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906584
(2S)-2-[3-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)propylsulfonylamino]-4-methylsulfanylbutanoic acid
CID 67837046
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
2-(2-phenylethylsulfonylamino)pentanedioic acid
CID 60830006
N-(1-aminopentan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 61133210
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
CID 60890946
N-(4-hydroxypentan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 113376640

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid (CID 60892085) is 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is CSCCC(NS(=O)(=O)CCc1ccncc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
The InChIKey is GWJSGAPYBCHRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/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-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid?
4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid has a molecular weight of 318.42 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 60892085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).