3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

C13H20N2O4S — CID 60864746

IUPAC3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)11(12(16)17)15-20(18,19)9-7-10-6-4-5-8-14-10/h4-6,8,11,15H,7,9H2,1-3H3,(H,16,17)
InChIKeyHBZJJRAWBVUAPD-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.04
Rot. Bonds6

About 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid

3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (PubChem CID 60864746) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
PubChem CID60864746
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)11(12(16)17)15-20(18,19)9-7-10-6-4-5-8-14-10/h4-6,8,11,15H,7,9H2,1-3H3,(H,16,17)
InChIKeyHBZJJRAWBVUAPD-UHFFFAOYSA-N
XLogP1.04
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
CID 65220958
2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864910
2-(2-pyridin-2-ylethylsulfonylamino)-4-sulfanylbutanoic acid
CID 114212692
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 63715727
(2R)-4-methylsulfanyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 104906602
5-(2-pyridin-2-ylethylsulfonylamino)hexanoic acid
CID 82854201
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 25046012
3,3-dimethyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
CID 61196298
3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 66002755
N-(1-bromobutan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 114298456
N-(1-cyanopropan-2-yl)-2-pyridin-2-ylethanesulfonamide
CID 62093173

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid (CID 60864746) is 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid is CC(C)(C)C(NS(=O)(=O)CCc1ccccn1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
The InChIKey is HBZJJRAWBVUAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)11(12(16)17)15-20(18,19)9-7-10-6-4-5-8-14-10/h4-6,8,11,15H,7,9H2,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid?
3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 60864746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).