3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid

C12H18N2O4S — CID 70059903

IUPAC3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)C(C)c1ccccn1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(2)11(12(15)16)14-19(17,18)9(3)10-6-4-5-7-13-10/h4-9,11,14H,1-3H3,(H,15,16)
InChIKeyLBMLPNMRQLQJQI-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.17
Rot. Bonds6

About 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid

3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid (PubChem CID 70059903) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid
PubChem CID70059903
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)C(C)c1ccccn1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-8(2)11(12(15)16)14-19(17,18)9(3)10-6-4-5-7-13-10/h4-9,11,14H,1-3H3,(H,15,16)
InChIKeyLBMLPNMRQLQJQI-UHFFFAOYSA-N
XLogP1.17
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]butanoic acid
CID 103258388
(1S)-N-methyl-1-pyridin-2-ylethanesulfonamide
CID 97167945
3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 61197140
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(1R)-1-pyridin-2-ylethanesulfonamide
CID 94347246
(2S)-2-(pyridin-2-ylsulfonylamino)propanoic acid
CID 122069786
(2R)-3-methyl-2-[[4-(4-pyridin-2-yloxyphenyl)phenyl]sulfonylamino]butanoic acid
CID 58959607
N-(1-pyridin-2-ylethyl)methanesulfonamide
CID 60681407
2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 122067773
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690644
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid (CID 70059903) is 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid is CC(C)C(NS(=O)(=O)C(C)c1ccccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid?
The InChIKey is LBMLPNMRQLQJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(2)11(12(15)16)14-19(17,18)9(3)10-6-4-5-7-13-10/h4-9,11,14H,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid?
3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-pyridin-2-ylethylsulfonylamino)butanoic acid is sourced from PubChem (CID 70059903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).