3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid

C12H21N3O4S — CID 43468132

IUPAC3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21N3O4S/c1-7-9(8(2)15(6)13-7)20(18,19)14-10(11(16)17)12(3,4)5/h10,14H,1-6H3,(H,16,17)
InChIKeyYIGHBDVYTUHABD-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.81
Rot. Bonds4

About 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid

3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid (PubChem CID 43468132) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
PubChem CID43468132
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H21N3O4S/c1-7-9(8(2)15(6)13-7)20(18,19)14-10(11(16)17)12(3,4)5/h10,14H,1-6H3,(H,16,17)
InChIKeyYIGHBDVYTUHABD-UHFFFAOYSA-N
XLogP0.81
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid (CID 43468132) is 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid is Cc1nn(C)c(C)c1S(=O)(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid?
The InChIKey is YIGHBDVYTUHABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-7-9(8(2)15(6)13-7)20(18,19)14-10(11(16)17)12(3,4)5/h10,14H,1-6H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid?
3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43468132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).