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

C11H14N4O3S — CID 55096795

IUPAC2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(C)C(C)C(=O)O)sc2n1
InChIInChI=1S/C11H14N4O3S/c1-6-4-9(16)15-11(12-6)19-8(13-15)5-14(3)7(2)10(17)18/h4,7H,5H2,1-3H3,(H,17,18)
InChIKeyRDNGDFPTYSFGPK-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.36
Rot. Bonds4

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

2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid (PubChem CID 55096795) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
PubChem CID55096795
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(C)C(C)C(=O)O)sc2n1
InChIInChI=1S/C11H14N4O3S/c1-6-4-9(16)15-11(12-6)19-8(13-15)5-14(3)7(2)10(17)18/h4,7H,5H2,1-3H3,(H,17,18)
InChIKeyRDNGDFPTYSFGPK-UHFFFAOYSA-N
XLogP0.36
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid (CID 55096795) is 2-[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 2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[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)C(C)C(=O)O)sc2n1.
What is the InChIKey of 2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The InChIKey is RDNGDFPTYSFGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-6-4-9(16)15-11(12-6)19-8(13-15)5-14(3)7(2)10(17)18/h4,7H,5H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
2-[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 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 55096795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).