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

C12H15N3O3S — CID 54899468

IUPAC3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H15N3O3S/c1-2-14(4-3-11(17)18)8-9-7-10(16)15-5-6-19-12(15)13-9/h5-7H,2-4,8H2,1H3,(H,17,18)
InChIKeyXQPMZKSUFYZMOI-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.05
Rot. Bonds6

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

3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (PubChem CID 54899468) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
PubChem CID54899468
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(=O)n2ccsc2n1
InChIInChI=1S/C12H15N3O3S/c1-2-14(4-3-11(17)18)8-9-7-10(16)15-5-6-19-12(15)13-9/h5-7H,2-4,8H2,1H3,(H,17,18)
InChIKeyXQPMZKSUFYZMOI-UHFFFAOYSA-N
XLogP1.05
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid (CID 54899468) is 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is CCN(CCC(=O)O)Cc1cc(=O)n2ccsc2n1.
What is the InChIKey of 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
The InChIKey is XQPMZKSUFYZMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-2-14(4-3-11(17)18)8-9-7-10(16)15-5-6-19-12(15)13-9/h5-7H,2-4,8H2,1H3,(H,17,18).
What are the key properties of 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid?
3-[ethyl-[(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 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 54899468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).