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

C13H17N3O3S — CID 60840671

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

3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 60840671) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid
• PubChem CID: 60840671
• Molecular Formula: C13H17N3O3S
• Molecular Weight: 295.36 g/mol
• Exact Mass: 295.10
• IUPAC Name: 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid
• SMILES: CC(C)N(CCC(=O)O)Cc1cc(=O)n2ccsc2n1
• InChI: InChI=1S/C13H17N3O3S/c1-9(2)15(4-3-12(18)19)8-10-7-11(17)16-5-6-20-13(16)14-10/h5-7,9H,3-4,8H2,1-2H3,(H,18,19)
• InChIKey: MBKASUFTKJJWTE-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.36
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?

The IUPAC name of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid (CID 60840671) is 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid.

What is the SMILES notation for 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?

The canonical SMILES for 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)Cc1cc(=O)n2ccsc2n1.

What is the InChIKey of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?

The InChIKey is MBKASUFTKJJWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9(2)15(4-3-12(18)19)8-10-7-11(17)16-5-6-20-13(16)14-10/h5-7,9H,3-4,8H2,1-2H3,(H,18,19).

What are the key properties of 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid?

3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60840671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).