3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid

C9H15N3O4S — CID 102690682

IUPAC3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-9(2,3)7(8(13)14)12-17(15,16)6-4-5-10-11-6/h4-5,7,12H,1-3H3,(H,10,11)(H,13,14)
InChIKeyKOOJXKBVSJYHID-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.19
Rot. Bonds4

About 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid

3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid (PubChem CID 102690682) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
PubChem CID102690682
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
SMILESCC(C)(C)C(NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-9(2,3)7(8(13)14)12-17(15,16)6-4-5-10-11-6/h4-5,7,12H,1-3H3,(H,10,11)(H,13,14)
InChIKeyKOOJXKBVSJYHID-UHFFFAOYSA-N
XLogP0.19
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid (CID 102690682) is 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid is CC(C)(C)C(NS(=O)(=O)c1ccn[nH]1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The InChIKey is KOOJXKBVSJYHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-9(2,3)7(8(13)14)12-17(15,16)6-4-5-10-11-6/h4-5,7,12H,1-3H3,(H,10,11)(H,13,14).
What are the key properties of 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 102690682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).