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

C11H14N4O3S — CID 55007784

IUPAC2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C11H14N4O3S/c1-7(10(17)18)4-14(2)5-8-3-9(16)15-11(13-8)19-6-12-15/h3,6-7H,4-5H2,1-2H3,(H,17,18)
InChIKeyCCOAQIVQHUERBG-UHFFFAOYSA-N
MW282.33 g/mol
LogP0.30
Rot. Bonds5

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

2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (PubChem CID 55007784) has the molecular formula C11H14N4O3S and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
PubChem CID55007784
Molecular FormulaC11H14N4O3S
Molecular Weight282.33 g/mol
Exact Mass282.08
IUPAC Name2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCC(CN(C)Cc1cc(=O)n2ncsc2n1)C(=O)O
InChIInChI=1S/C11H14N4O3S/c1-7(10(17)18)4-14(2)5-8-3-9(16)15-11(13-8)19-6-12-15/h3,6-7H,4-5H2,1-2H3,(H,17,18)
InChIKeyCCOAQIVQHUERBG-UHFFFAOYSA-N
XLogP0.30
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (CID 55007784) is 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is CC(CN(C)Cc1cc(=O)n2ncsc2n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The InChIKey is CCOAQIVQHUERBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-7(10(17)18)4-14(2)5-8-3-9(16)15-11(13-8)19-6-12-15/h3,6-7H,4-5H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid has a molecular weight of 282.33 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 55007784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).