3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

C13H19N3O4S — CID 43467692

About 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid

3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 43467692) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
• PubChem CID: 43467692
• Molecular Formula: C13H19N3O4S
• Molecular Weight: 313.38 g/mol
• Exact Mass: 313.11
• IUPAC Name: 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
• SMILES: CSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C13H19N3O4S/c1-6-7(10(21-5)16-12(20)14-6)9(17)15-8(11(18)19)13(2,3)4/h8H,1-5H3,(H,15,17)(H,18,19)(H,14,16,20)
• InChIKey: LXFKWJOCFWJIKA-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.38
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?

The IUPAC name of 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 43467692) is 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

What is the SMILES notation for 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?

The canonical SMILES for 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)NC(C(=O)O)C(C)(C)C.

What is the InChIKey of 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?

The InChIKey is LXFKWJOCFWJIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-6-7(10(21-5)16-12(20)14-6)9(17)15-8(11(18)19)13(2,3)4/h8H,1-5H3,(H,15,17)(H,18,19)(H,14,16,20).

What are the key properties of 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?

3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43467692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).