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

C12H17N3O4S — CID 61137266

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

(2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 61137266) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
• PubChem CID: 61137266
• Molecular Formula: C12H17N3O4S
• Molecular Weight: 299.35 g/mol
• Exact Mass: 299.09
• IUPAC Name: (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
• SMILES: CSc1nc(=O)[nH]c(C)c1C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C12H17N3O4S/c1-5(2)8(11(17)18)14-9(16)7-6(3)13-12(19)15-10(7)20-4/h5,8H,1-4H3,(H,14,16)(H,17,18)(H,13,15,19)/t8-/m0/s1
• InChIKey: CBTNUXZKRADJOY-QMMMGPOBSA-N
• XLogP: 0.64
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.35
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid (CID 61137266) is (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid.

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

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

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

The InChIKey is CBTNUXZKRADJOY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-5(2)8(11(17)18)14-9(16)7-6(3)13-12(19)15-10(7)20-4/h5,8H,1-4H3,(H,14,16)(H,17,18)(H,13,15,19)/t8-/m0/s1.

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

(2S)-3-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 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61137266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).