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

C11H14N4O3S — CID 60987336

IUPAC3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(C)CCC(=O)O)sc2n1
InChIInChI=1S/C11H14N4O3S/c1-7-5-9(16)15-11(12-7)19-8(13-15)6-14(2)4-3-10(17)18/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeySXSLISVZIDUDNQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.37
Rot. Bonds5

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

3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid (PubChem CID 60987336) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
PubChem CID60987336
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(C)CCC(=O)O)sc2n1
InChIInChI=1S/C11H14N4O3S/c1-7-5-9(16)15-11(12-7)19-8(13-15)6-14(2)4-3-10(17)18/h5H,3-4,6H2,1-2H3,(H,17,18)
InChIKeySXSLISVZIDUDNQ-UHFFFAOYSA-N
XLogP0.37
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid (CID 60987336) is 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid is Cc1cc(=O)n2nc(CN(C)CCC(=O)O)sc2n1.
What is the InChIKey of 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The InChIKey is SXSLISVZIDUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-7-5-9(16)15-11(12-7)19-8(13-15)6-14(2)4-3-10(17)18/h5H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 60987336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).