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

C13H16N4O3S — CID 60839703

IUPAC3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(CCC(=O)O)C3CC3)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16(9-2-3-9)5-4-12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20)
InChIKeyKTWZBXHWGFCWCB-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.90
Rot. Bonds6

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

3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid (PubChem CID 60839703) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
PubChem CID60839703
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(CCC(=O)O)C3CC3)sc2n1
InChIInChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16(9-2-3-9)5-4-12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20)
InChIKeyKTWZBXHWGFCWCB-UHFFFAOYSA-N
XLogP0.90
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid (CID 60839703) is 3-[cyclopropyl-[(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-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid is Cc1cc(=O)n2nc(CN(CCC(=O)O)C3CC3)sc2n1.
What is the InChIKey of 3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
The InChIKey is KTWZBXHWGFCWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-6-11(18)17-13(14-8)21-10(15-17)7-16(9-2-3-9)5-4-12(19)20/h6,9H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid?
3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid has a molecular weight of 308.36 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 60839703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).