2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid

C8H12N4O3S — CID 114912998

IUPAC2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C8H12N4O3S/c1-3-8(2,6(13)14)11-7(15)10-5-4-9-12-16-5/h4H,3H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyVQKVNAWYVSWQCD-UHFFFAOYSA-N
MW244.28 g/mol
LogP0.91
Rot. Bonds4

About 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid

2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid (PubChem CID 114912998) has the molecular formula C8H12N4O3S and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
PubChem CID114912998
Molecular FormulaC8H12N4O3S
Molecular Weight244.28 g/mol
Exact Mass244.06
IUPAC Name2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C8H12N4O3S/c1-3-8(2,6(13)14)11-7(15)10-5-4-9-12-16-5/h4H,3H2,1-2H3,(H,13,14)(H2,10,11,15)
InChIKeyVQKVNAWYVSWQCD-UHFFFAOYSA-N
XLogP0.91
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid (CID 114912998) is 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid is CCC(C)(NC(=O)Nc1cnns1)C(=O)O.
What is the InChIKey of 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
The InChIKey is VQKVNAWYVSWQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S/c1-3-8(2,6(13)14)11-7(15)10-5-4-9-12-16-5/h4H,3H2,1-2H3,(H,13,14)(H2,10,11,15).
What are the key properties of 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid has a molecular weight of 244.28 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 114912998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).