3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid

C11H14N4O3S — CID 43468743

About 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid

3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (PubChem CID 43468743) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.

Molecular Properties

• Compound Name: 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
• PubChem CID: 43468743
• Molecular Formula: C11H14N4O3S
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.08
• IUPAC Name: 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
• SMILES: CC(C)C(NCc1cc(=O)n2ncsc2n1)C(=O)O
• InChI: InChI=1S/C11H14N4O3S/c1-6(2)9(10(17)18)12-4-7-3-8(16)15-11(14-7)19-5-13-15/h3,5-6,9,12H,4H2,1-2H3,(H,17,18)
• InChIKey: DOKLXZAVHBFYCN-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.33
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?

The IUPAC name of 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid (CID 43468743) is 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid.

What is the SMILES notation for 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?

The canonical SMILES for 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is CC(C)C(NCc1cc(=O)n2ncsc2n1)C(=O)O.

What is the InChIKey of 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?

The InChIKey is DOKLXZAVHBFYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-6(2)9(10(17)18)12-4-7-3-8(16)15-11(14-7)19-5-13-15/h3,5-6,9,12H,4H2,1-2H3,(H,17,18).

What are the key properties of 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid?

3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid has a molecular weight of 282.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid is sourced from PubChem (CID 43468743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).