3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

C9H14N4O3S — CID 61192361

IUPAC3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-9(2,3)5(6(14)15)11-7(16)12-8-13-10-4-17-8/h4-5H,1-3H3,(H,14,15)(H2,11,12,13,16)
InChIKeyVGXJENKTWQSHPR-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.16
Rot. Bonds3

About 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 61192361) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID61192361
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-9(2,3)5(6(14)15)11-7(16)12-8-13-10-4-17-8/h4-5H,1-3H3,(H,14,15)(H2,11,12,13,16)
InChIKeyVGXJENKTWQSHPR-UHFFFAOYSA-N
XLogP1.16
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (CID 61192361) is 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is CC(C)(C)C(NC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is VGXJENKTWQSHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-9(2,3)5(6(14)15)11-7(16)12-8-13-10-4-17-8/h4-5H,1-3H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61192361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).