3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid

C8H11N3O3S — CID 62032607

IUPAC3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1csnn1)C(=O)O
InChIInChI=1S/C8H11N3O3S/c1-4(2)6(8(13)14)9-7(12)5-3-15-11-10-5/h3-4,6H,1-2H3,(H,9,12)(H,13,14)
InChIKeyBPFGUJHMKDLZNR-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.38
Rot. Bonds4

About 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid

3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid (PubChem CID 62032607) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid
PubChem CID62032607
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid
SMILESCC(C)C(NC(=O)c1csnn1)C(=O)O
InChIInChI=1S/C8H11N3O3S/c1-4(2)6(8(13)14)9-7(12)5-3-15-11-10-5/h3-4,6H,1-2H3,(H,9,12)(H,13,14)
InChIKeyBPFGUJHMKDLZNR-UHFFFAOYSA-N
XLogP0.38
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid (CID 62032607) is 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid is CC(C)C(NC(=O)c1csnn1)C(=O)O.
What is the InChIKey of 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
The InChIKey is BPFGUJHMKDLZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-4(2)6(8(13)14)9-7(12)5-3-15-11-10-5/h3-4,6H,1-2H3,(H,9,12)(H,13,14).
What are the key properties of 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid?
3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(thiadiazole-4-carbonylamino)butanoic acid is sourced from PubChem (CID 62032607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).