3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid

C14H21N3O3S — CID 95507274

About 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid

3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid (PubChem CID 95507274) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
• PubChem CID: 95507274
• Molecular Formula: C14H21N3O3S
• Molecular Weight: 311.41 g/mol
• Exact Mass: 311.13
• IUPAC Name: 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
• SMILES: Cc1nc(N(CCC(=O)O)CC(=O)N2CCCC2)sc1C
• InChI: InChI=1S/C14H21N3O3S/c1-10-11(2)21-14(15-10)17(8-5-13(19)20)9-12(18)16-6-3-4-7-16/h3-9H2,1-2H3,(H,19,20)
• InChIKey: QGFOWSDSIBOBDO-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.41
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid?

The IUPAC name of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid (CID 95507274) is 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid.

What is the SMILES notation for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid?

The canonical SMILES for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid is Cc1nc(N(CCC(=O)O)CC(=O)N2CCCC2)sc1C.

What is the InChIKey of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid?

The InChIKey is QGFOWSDSIBOBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10-11(2)21-14(15-10)17(8-5-13(19)20)9-12(18)16-6-3-4-7-16/h3-9H2,1-2H3,(H,19,20).

What are the key properties of 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid?

3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid has a molecular weight of 311.41 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,5-dimethyl-1,3-thiazol-2-yl)-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid is sourced from PubChem (CID 95507274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).