(2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid

C13H15N3O4S — CID 39164923

About (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid

(2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid (PubChem CID 39164923) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
• PubChem CID: 39164923
• Molecular Formula: C13H15N3O4S
• Molecular Weight: 309.35 g/mol
• Exact Mass: 309.08
• IUPAC Name: (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid
• SMILES: Cc1c(C(=O)N[C@@H](C(=O)O)C(C)C)sc2nc[nH]c(=O)c12
• InChI: InChI=1S/C13H15N3O4S/c1-5(2)8(13(19)20)16-11(18)9-6(3)7-10(17)14-4-15-12(7)21-9/h4-5,8H,1-3H3,(H,16,18)(H,19,20)(H,14,15,17)/t8-/m1/s1
• InChIKey: SOYWIBMZEFPQQC-MRVPVSSYSA-N
• XLogP: 1.13
• 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	309.35
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid (CID 39164923) is (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid.

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

The canonical SMILES for (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid is Cc1c(C(=O)N[C@@H](C(=O)O)C(C)C)sc2nc[nH]c(=O)c12.

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

The InChIKey is SOYWIBMZEFPQQC-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-5(2)8(13(19)20)16-11(18)9-6(3)7-10(17)14-4-15-12(7)21-9/h4-5,8H,1-3H3,(H,16,18)(H,19,20)(H,14,15,17)/t8-/m1/s1.

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

(2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[(5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 39164923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).