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

C12H15N3O3S — CID 60986906

IUPAC3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCc1csc2nc(CN(C)CCC(=O)O)cc(=O)n12
InChIInChI=1S/C12H15N3O3S/c1-8-7-19-12-13-9(5-10(16)15(8)12)6-14(2)4-3-11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyUBFZNVAJQVNIAB-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.97
Rot. Bonds5

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

3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (PubChem CID 60986906) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
PubChem CID60986906
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCc1csc2nc(CN(C)CCC(=O)O)cc(=O)n12
InChIInChI=1S/C12H15N3O3S/c1-8-7-19-12-13-9(5-10(16)15(8)12)6-14(2)4-3-11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyUBFZNVAJQVNIAB-UHFFFAOYSA-N
XLogP0.97
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (CID 60986906) is 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is Cc1csc2nc(CN(C)CCC(=O)O)cc(=O)n12.
What is the InChIKey of 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The InChIKey is UBFZNVAJQVNIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8-7-19-12-13-9(5-10(16)15(8)12)6-14(2)4-3-11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid has a molecular weight of 281.34 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 60986906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).