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

C12H16N4O3S — CID 60839119

IUPAC2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid
SMILESCc1cc(=O)n2nc(CN(CC(=O)O)C(C)C)sc2n1
InChIInChI=1S/C12H16N4O3S/c1-7(2)15(6-11(18)19)5-9-14-16-10(17)4-8(3)13-12(16)20-9/h4,7H,5-6H2,1-3H3,(H,18,19)
InChIKeyZMOOXSDPZFLUNG-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.75
Rot. Bonds5

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

2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60839119) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid
PubChem CID60839119
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid
SMILESCc1cc(=O)n2nc(CN(CC(=O)O)C(C)C)sc2n1
InChIInChI=1S/C12H16N4O3S/c1-7(2)15(6-11(18)19)5-9-14-16-10(17)4-8(3)13-12(16)20-9/h4,7H,5-6H2,1-3H3,(H,18,19)
InChIKeyZMOOXSDPZFLUNG-UHFFFAOYSA-N
XLogP0.75
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid (CID 60839119) is 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid is Cc1cc(=O)n2nc(CN(CC(=O)O)C(C)C)sc2n1.
What is the InChIKey of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is ZMOOXSDPZFLUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-7(2)15(6-11(18)19)5-9-14-16-10(17)4-8(3)13-12(16)20-9/h4,7H,5-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid?
2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).