3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

C12H13N3O3S2 — CID 62794621

About 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 62794621) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
• PubChem CID: 62794621
• Molecular Formula: C12H13N3O3S2
• Molecular Weight: 311.39 g/mol
• Exact Mass: 311.04
• IUPAC Name: 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
• SMILES: Cc1nc(N)sc1C(=O)NC(CC(=O)O)c1cccs1
• InChI: InChI=1S/C12H13N3O3S2/c1-6-10(20-12(13)14-6)11(18)15-7(5-9(16)17)8-3-2-4-19-8/h2-4,7H,5H2,1H3,(H2,13,14)(H,15,18)(H,16,17)
• InChIKey: HQZNDIVJYBUZFR-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.39
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?

The IUPAC name of 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (CID 62794621) is 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

What is the SMILES notation for 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?

The canonical SMILES for 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is Cc1nc(N)sc1C(=O)NC(CC(=O)O)c1cccs1.

What is the InChIKey of 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?

The InChIKey is HQZNDIVJYBUZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-6-10(20-12(13)14-6)11(18)15-7(5-9(16)17)8-3-2-4-19-8/h2-4,7H,5H2,1H3,(H2,13,14)(H,15,18)(H,16,17).

What are the key properties of 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?

3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 311.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 62794621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).