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

C11H15N3O5S — CID 43170317

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

3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 43170317) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
• PubChem CID: 43170317
• Molecular Formula: C11H15N3O5S
• Molecular Weight: 301.32 g/mol
• Exact Mass: 301.07
• IUPAC Name: 3-hydroxy-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)O
• InChI: InChI=1S/C11H15N3O5S/c1-4-6(9(20-3)14-11(19)12-4)8(16)13-7(5(2)15)10(17)18/h5,7,15H,1-3H3,(H,13,16)(H,17,18)(H,12,14,19)
• InChIKey: ODGHIUOLRSPGJG-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 132.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	301.32
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 43170317) is 3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

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

The canonical SMILES for 3-hydroxy-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)O.

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

The InChIKey is ODGHIUOLRSPGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-4-6(9(20-3)14-11(19)12-4)8(16)13-7(5(2)15)10(17)18/h5,7,15H,1-3H3,(H,13,16)(H,17,18)(H,12,14,19).

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

3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 301.32 g/mol, XLogP of -0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 43170317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).