4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

C11H17N3O5S — CID 43102610

IUPAC4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-20(18,19)8-4-9(11(16)17)13-10(15)3-7-14-6-2-5-12-14/h2,5-6,9H,3-4,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyVBEXRTMRHDOSOC-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.72
Rot. Bonds8

About 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid

4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (PubChem CID 43102610) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
PubChem CID43102610
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CCn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-20(18,19)8-4-9(11(16)17)13-10(15)3-7-14-6-2-5-12-14/h2,5-6,9H,3-4,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyVBEXRTMRHDOSOC-UHFFFAOYSA-N
XLogP-0.72
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)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

Related Compounds

4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
CID 43107767
(2R)-4-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 28788895
2-methyl-6-(3-pyrazol-1-ylpropanoylamino)heptanoic acid
CID 65285915
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid
CID 93057045
(2R)-3,3-dimethyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 113353064
2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
CID 55121147
(2S)-3-methyl-2-(3-pyrazol-1-ylpropanoylamino)pentanoic acid
CID 61172899
5-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
CID 82854624
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
N-but-3-yn-2-yl-3-pyrazol-1-ylpropanamide
CID 114390009

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid (CID 43102610) is 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)CCn1cccn1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
The InChIKey is VBEXRTMRHDOSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-20(18,19)8-4-9(11(16)17)13-10(15)3-7-14-6-2-5-12-14/h2,5-6,9H,3-4,7-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid?
4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid has a molecular weight of 303.34 g/mol, XLogP of -0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 43102610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).