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

C14H19N3O3S — CID 60834116

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

4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 60834116) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
• PubChem CID: 60834116
• Molecular Formula: C14H19N3O3S
• Molecular Weight: 309.39 g/mol
• Exact Mass: 309.11
• IUPAC Name: 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid
• SMILES: CC(C)N(CCCC(=O)O)Cc1cc(=O)n2ccsc2n1
• InChI: InChI=1S/C14H19N3O3S/c1-10(2)16(5-3-4-13(19)20)9-11-8-12(18)17-6-7-21-14(17)15-11/h6-8,10H,3-5,9H2,1-2H3,(H,19,20)
• InChIKey: NUNBETCOIILQIN-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 74.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.39
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?

The IUPAC name of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid (CID 60834116) is 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid.

What is the SMILES notation for 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?

The canonical SMILES for 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)Cc1cc(=O)n2ccsc2n1.

What is the InChIKey of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?

The InChIKey is NUNBETCOIILQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-10(2)16(5-3-4-13(19)20)9-11-8-12(18)17-6-7-21-14(17)15-11/h6-8,10H,3-5,9H2,1-2H3,(H,19,20).

What are the key properties of 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid?

4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60834116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).