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

C8H13N3O4S — CID 102690644

IUPAC3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-5(2)7(8(12)13)11-16(14,15)6-3-4-9-10-6/h3-5,7,11H,1-2H3,(H,9,10)(H,12,13)
InChIKeyVMRYLMYTTPLSKZ-UHFFFAOYSA-N
MW247.28 g/mol
LogP-0.20
Rot. Bonds5

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

3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid (PubChem CID 102690644) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
PubChem CID102690644
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
SMILESCC(C)C(NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-5(2)7(8(12)13)11-16(14,15)6-3-4-9-10-6/h3-5,7,11H,1-2H3,(H,9,10)(H,12,13)
InChIKeyVMRYLMYTTPLSKZ-UHFFFAOYSA-N
XLogP-0.20
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690640
(2S)-3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690747
(2R)-3,3-dimethyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690951
3-(1H-pyrazol-5-ylsulfonylamino)butanamide
CID 102693407
N-(1-hydroxy-4-methylpentan-3-yl)-1H-pyrazole-5-sulfonamide
CID 106352662
N-(1-chloro-3-methylbutan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102693971
N-(1-methylsulfonylpropan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102693096
methyl 2-phenyl-2-(1H-pyrazol-5-ylsulfonylamino)acetate
CID 102692927
(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
CID 114005092
(2S)-3-methyl-2-(1H-pyrazol-4-ylsulfonylamino)butanoic acid
CID 61138000
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
N-(4-chloropentan-2-yl)-1H-pyrazole-5-sulfonamide
CID 102694053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid (CID 102690644) is 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid is CC(C)C(NS(=O)(=O)c1ccn[nH]1)C(=O)O.
What is the InChIKey of 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
The InChIKey is VMRYLMYTTPLSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-5(2)7(8(12)13)11-16(14,15)6-3-4-9-10-6/h3-5,7,11H,1-2H3,(H,9,10)(H,12,13).
What are the key properties of 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid?
3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid has a molecular weight of 247.28 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 102690644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).