4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid

C12H17NO5S — CID 66001767

IUPAC4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNS(=O)(=O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C12H17NO5S/c1-12(16,7-11(14)15)9-13-19(17,18)8-10-5-3-2-4-6-10/h2-6,13,16H,7-9H2,1H3,(H,14,15)
InChIKeyUWIBNMVFYZFZDT-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.33
Rot. Bonds7

About 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid

4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001767) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
PubChem CID66001767
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNS(=O)(=O)Cc1ccccc1)CC(=O)O
InChIInChI=1S/C12H17NO5S/c1-12(16,7-11(14)15)9-13-19(17,18)8-10-5-3-2-4-6-10/h2-6,13,16H,7-9H2,1H3,(H,14,15)
InChIKeyUWIBNMVFYZFZDT-UHFFFAOYSA-N
XLogP0.33
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000966
3-(benzylsulfonylamino)-3-methylbutanoic acid
CID 64700945
3-hydroxy-3-methyl-4-(2-pyridin-2-ylethylsulfonylamino)butanoic acid
CID 66002755
3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
N-(2-hydroxy-2-phenylpropyl)-1-(4-methylphenyl)methanesulfonamide
CID 110664052
3-hydroxy-3-methyl-4-(3-phenylpropanoylamino)butanoic acid
CID 66001727
3-hydroxy-3-methyl-4-(2-phenylethylcarbamoylamino)butanoic acid
CID 66002791
3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
CID 66001569
3-hydroxy-3-methyl-4-(3-phenylpropylcarbamoylamino)butanoic acid
CID 66001412
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
1-(2-chlorophenyl)-N-(2-hydroxy-2-methyl-4-phenylbutyl)methanesulfonamide
CID 90498609
3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 66002746

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid (CID 66001767) is 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid is CC(O)(CNS(=O)(=O)Cc1ccccc1)CC(=O)O.
What is the InChIKey of 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is UWIBNMVFYZFZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-12(16,7-11(14)15)9-13-19(17,18)8-10-5-3-2-4-6-10/h2-6,13,16H,7-9H2,1H3,(H,14,15).
What are the key properties of 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).