3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid

C9H13N3O3S — CID 43522667

IUPAC3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)c1cnns1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-9(2,3)6(8(14)15)11-7(13)5-4-10-12-16-5/h4,6H,1-3H3,(H,11,13)(H,14,15)
InChIKeyWFSZPUKAOKMCNF-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.77
Rot. Bonds3

About 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid

3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid (PubChem CID 43522667) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid
PubChem CID43522667
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)c1cnns1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-9(2,3)6(8(14)15)11-7(13)5-4-10-12-16-5/h4,6H,1-3H3,(H,11,13)(H,14,15)
InChIKeyWFSZPUKAOKMCNF-UHFFFAOYSA-N
XLogP0.77
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid (CID 43522667) is 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid is CC(C)(C)C(NC(=O)c1cnns1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid?
The InChIKey is WFSZPUKAOKMCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-9(2,3)6(8(14)15)11-7(13)5-4-10-12-16-5/h4,6H,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid?
3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(thiadiazole-5-carbonylamino)butanoic acid is sourced from PubChem (CID 43522667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).