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

C12H16N4O3S — CID 60833306

IUPAC3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H16N4O3S/c1-8(2)15(4-3-11(18)19)6-9-5-10(17)16-12(14-9)20-7-13-16/h5,7-8H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyKCNRRXIRAMFRGO-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.84
Rot. Bonds6

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

3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 60833306) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid
PubChem CID60833306
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1cc(=O)n2ncsc2n1
InChIInChI=1S/C12H16N4O3S/c1-8(2)15(4-3-11(18)19)6-9-5-10(17)16-12(14-9)20-7-13-16/h5,7-8H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyKCNRRXIRAMFRGO-UHFFFAOYSA-N
XLogP0.84
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid (CID 60833306) is 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1cc(=O)n2ncsc2n1.
What is the InChIKey of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is KCNRRXIRAMFRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-8(2)15(4-3-11(18)19)6-9-5-10(17)16-12(14-9)20-7-13-16/h5,7-8H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?
3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60833306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).