2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid

C8H13N3O4S — CID 62818527

IUPAC2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C8H13N3O4S/c1-8(2,7(12)13)11(3)16(14,15)6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10)(H,12,13)
InChIKeyJXRGQBDBHTWLPU-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.11
Rot. Bonds4

About 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid

2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid (PubChem CID 62818527) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid
PubChem CID62818527
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1cn[nH]c1
InChIInChI=1S/C8H13N3O4S/c1-8(2,7(12)13)11(3)16(14,15)6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10)(H,12,13)
InChIKeyJXRGQBDBHTWLPU-UHFFFAOYSA-N
XLogP-0.11
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid (CID 62818527) is 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid is CN(C(C)(C)C(=O)O)S(=O)(=O)c1cn[nH]c1.
What is the InChIKey of 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid?
The InChIKey is JXRGQBDBHTWLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-8(2,7(12)13)11(3)16(14,15)6-4-9-10-5-6/h4-5H,1-3H3,(H,9,10)(H,12,13).
What are the key properties of 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid?
2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl(1H-pyrazol-4-ylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 62818527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).