3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid

C13H20N2O4S — CID 65220958

IUPAC3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
SMILESCC(C)C(CNS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10(2)12(13(16)17)9-15-20(18,19)8-6-11-5-3-4-7-14-11/h3-5,7,10,12,15H,6,8-9H2,1-2H3,(H,16,17)
InChIKeyKNFMAXBEXWBMTH-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.90
Rot. Bonds8

About 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid

3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid (PubChem CID 65220958) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
PubChem CID65220958
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
SMILESCC(C)C(CNS(=O)(=O)CCc1ccccn1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-10(2)12(13(16)17)9-15-20(18,19)8-6-11-5-3-4-7-14-11/h3-5,7,10,12,15H,6,8-9H2,1-2H3,(H,16,17)
InChIKeyKNFMAXBEXWBMTH-UHFFFAOYSA-N
XLogP0.90
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 60864746
N-(2-bromo-4-methylpentyl)-2-pyridin-2-ylethanesulfonamide
CID 107158232
3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 66002755
N-(3-amino-2,2-dimethylpropyl)-2-pyridin-2-ylethanesulfonamide
CID 115365959
N-(2-chloro-3-methoxypropyl)-2-pyridin-2-ylethanesulfonamide
CID 65030639
2-(2-pyridin-2-ylethylsulfonylamino)pentanoic acid
CID 60865090
2-(2-pyridin-2-ylethylsulfamoyl)propanoic acid
CID 54947851
3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223176
ethyl 2-(2-pyridin-2-ylethylsulfonylamino)acetate
CID 60863124
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-pyridin-2-ylethanesulfonamide
CID 103844738
5-(2-pyridin-2-ylethylsulfonylamino)hexanoic acid
CID 82854201
(2S)-4-amino-4-oxo-2-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 63715727

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid (CID 65220958) is 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid is CC(C)C(CNS(=O)(=O)CCc1ccccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid?
The InChIKey is KNFMAXBEXWBMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(2)12(13(16)17)9-15-20(18,19)8-6-11-5-3-4-7-14-11/h3-5,7,10,12,15H,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid?
3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid is sourced from PubChem (CID 65220958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).