3-(benzylsulfonylamino)-3-methylbutanoic acid

C12H17NO4S — CID 64700945

IUPAC3-(benzylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO4S/c1-12(2,8-11(14)15)13-18(16,17)9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyHECIGEWNMLWQLS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.36
Rot. Bonds6

About 3-(benzylsulfonylamino)-3-methylbutanoic acid

3-(benzylsulfonylamino)-3-methylbutanoic acid (PubChem CID 64700945) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-3-methylbutanoic acid
PubChem CID64700945
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(benzylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H17NO4S/c1-12(2,8-11(14)15)13-18(16,17)9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyHECIGEWNMLWQLS-UHFFFAOYSA-N
XLogP1.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
N-(5-hydroxy-2,5-dimethylhex-3-yn-2-yl)-1-phenylmethanesulfonamide
CID 167754039
4-methyl-4-[(4-methylphenyl)methylsulfonylamino]pentanoic acid
CID 122068751
N-benzylsulfonyl-2,2-dimethylbutanamide
CID 174337929
2-[(benzylsulfonylamino)-methylamino]acetic acid
CID 53397572
N-(2-cyanobutan-2-yl)-1-phenylmethanesulfonamide
CID 61123309
2-(benzylsulfonylamino)-3-(4-chlorophenoxy)-2-methylpropanamide
CID 58916978
N-(1-amino-2,4-dimethylpentan-2-yl)-1-phenylmethanesulfonamide
CID 115309921
1-(4-aminophenyl)-N-(2-methylbutan-2-yl)methanesulfonamide
CID 29032685
4-benzylselanyl-3,3-dimethylbutanoic acid
CID 561464
3-methyl-3-(propan-2-ylsulfamoylamino)butanoic acid
CID 114806347
2-hydroxy-N-(2-methyl-4-phenylbutan-2-yl)ethanesulfonamide
CID 113472600

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of 3-(benzylsulfonylamino)-3-methylbutanoic acid (CID 64700945) is 3-(benzylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(benzylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for 3-(benzylsulfonylamino)-3-methylbutanoic acid is CC(C)(CC(=O)O)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 3-(benzylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is HECIGEWNMLWQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-12(2,8-11(14)15)13-18(16,17)9-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-(benzylsulfonylamino)-3-methylbutanoic acid?
3-(benzylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 64700945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).