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

C11H14N4O3S — CID 43466979

IUPAC2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCCc1nn2c(=O)cc(CNC(C)C(=O)O)nc2s1
InChIInChI=1S/C11H14N4O3S/c1-3-8-14-15-9(16)4-7(13-11(15)19-8)5-12-6(2)10(17)18/h4,6,12H,3,5H2,1-2H3,(H,17,18)
InChIKeyNOESYVVEOAXLFH-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.28
Rot. Bonds5

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

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (PubChem CID 43466979) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
PubChem CID43466979
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
SMILESCCc1nn2c(=O)cc(CNC(C)C(=O)O)nc2s1
InChIInChI=1S/C11H14N4O3S/c1-3-8-14-15-9(16)4-7(13-11(15)19-8)5-12-6(2)10(17)18/h4,6,12H,3,5H2,1-2H3,(H,17,18)
InChIKeyNOESYVVEOAXLFH-UHFFFAOYSA-N
XLogP0.28
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid (CID 43466979) is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is CCc1nn2c(=O)cc(CNC(C)C(=O)O)nc2s1.
What is the InChIKey of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
The InChIKey is NOESYVVEOAXLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-3-8-14-15-9(16)4-7(13-11(15)19-8)5-12-6(2)10(17)18/h4,6,12H,3,5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid?
2-[(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, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid is sourced from PubChem (CID 43466979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).