(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid

C12H15NO6S — CID 120782366

IUPAC(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-7(2)10(12(14)15)13-20(16,17)9-5-3-4-8-11(9)19-6-18-8/h3-5,7,10,13H,6H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyUWKCFMLJMLXTME-JTQLQIEISA-N
MW301.32 g/mol
LogP0.80
Rot. Bonds5

About (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid

(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid (PubChem CID 120782366) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid
PubChem CID120782366
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc2c1OCO2)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-7(2)10(12(14)15)13-20(16,17)9-5-3-4-8-11(9)19-6-18-8/h3-5,7,10,13H,6H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyUWKCFMLJMLXTME-JTQLQIEISA-N
XLogP0.80
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-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

2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid
CID 122068088
(2S)-3-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]butanoic acid
CID 120660281
(2S)-2-[(2,3-dichlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 61137287
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
4-(1,3-benzodioxol-4-ylsulfonylamino)-5-phenylpentanoic acid
CID 120782389
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
2-[1,3-benzodioxol-4-ylsulfonyl(methyl)amino]-3-methylpentanoic acid
CID 154745228
(2S)-3-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 28828998
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
1,3-benzodioxole-4-sulfonyl chloride
CID 22500110
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
(2S)-3-methyl-2-[(5-methylfuran-2-yl)sulfonylamino]butanoic acid
CID 122069045

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid (CID 120782366) is (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid is CC(C)[C@H](NS(=O)(=O)c1cccc2c1OCO2)C(=O)O.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is UWKCFMLJMLXTME-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO6S/c1-7(2)10(12(14)15)13-20(16,17)9-5-3-4-8-11(9)19-6-18-8/h3-5,7,10,13H,6H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid?
(2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-4-ylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 120782366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).