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

C12H17N3O4S — CID 79793634

IUPAC2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-5-12(3,10(17)18)15-8(16)7-6(2)13-11(19)14-9(7)20-4/h5H2,1-4H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyQXOQFEZUAJCSFA-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.78
Rot. Bonds5

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

2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 79793634) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
PubChem CID79793634
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O
InChIInChI=1S/C12H17N3O4S/c1-5-12(3,10(17)18)15-8(16)7-6(2)13-11(19)14-9(7)20-4/h5H2,1-4H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyQXOQFEZUAJCSFA-UHFFFAOYSA-N
XLogP0.78
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 79793634) is 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is CCC(C)(NC(=O)c1c(SC)nc(=O)[nH]c1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
The InChIKey is QXOQFEZUAJCSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-5-12(3,10(17)18)15-8(16)7-6(2)13-11(19)14-9(7)20-4/h5H2,1-4H3,(H,15,16)(H,17,18)(H,13,14,19).
What are the key properties of 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid?
2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 299.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79793634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).