(2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid

C12H13N3O4S2 — CID 104906481

About (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid

(2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid (PubChem CID 104906481) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid
• PubChem CID: 104906481
• Molecular Formula: C12H13N3O4S2
• Molecular Weight: 327.39 g/mol
• Exact Mass: 327.03
• IUPAC Name: (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid
• SMILES: CSCC[C@@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O
• InChI: InChI=1S/C12H13N3O4S2/c1-20-4-2-8(11(18)19)14-9(16)7-6-13-12-15(10(7)17)3-5-21-12/h3,5-6,8H,2,4H2,1H3,(H,14,16)(H,18,19)/t8-/m1/s1
• InChIKey: BFMGVJPOQNFXHW-MRVPVSSYSA-N
• XLogP: 0.69
• TPSA: 100.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.39
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid (CID 104906481) is (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid.

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

The canonical SMILES for (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid is CSCC[C@@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O.

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

The InChIKey is BFMGVJPOQNFXHW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-20-4-2-8(11(18)19)14-9(16)7-6-13-12-15(10(7)17)3-5-21-12/h3,5-6,8H,2,4H2,1H3,(H,14,16)(H,18,19)/t8-/m1/s1.

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

(2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid has a molecular weight of 327.39 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-methylsulfanyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 104906481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).