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

C11H14N4O3S — CID 43466432

IUPAC3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCCc1nn2c(=O)cc(CNCCC(=O)O)nc2s1
InChIInChI=1S/C11H14N4O3S/c1-2-8-14-15-9(16)5-7(13-11(15)19-8)6-12-4-3-10(17)18/h5,12H,2-4,6H2,1H3,(H,17,18)
InChIKeyDPLXGYOSNBVEKU-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.28
Rot. Bonds6

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

3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (PubChem CID 43466432) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
PubChem CID43466432
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCCc1nn2c(=O)cc(CNCCC(=O)O)nc2s1
InChIInChI=1S/C11H14N4O3S/c1-2-8-14-15-9(16)5-7(13-11(15)19-8)6-12-4-3-10(17)18/h5,12H,2-4,6H2,1H3,(H,17,18)
InChIKeyDPLXGYOSNBVEKU-UHFFFAOYSA-N
XLogP0.28
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (CID 43466432) is 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is CCc1nn2c(=O)cc(CNCCC(=O)O)nc2s1.
What is the InChIKey of 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The InChIKey is DPLXGYOSNBVEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-2-8-14-15-9(16)5-7(13-11(15)19-8)6-12-4-3-10(17)18/h5,12H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).