3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid

C15H17N3O4S — CID 39165077

About 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid

3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid (PubChem CID 39165077) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
• PubChem CID: 39165077
• Molecular Formula: C15H17N3O4S
• Molecular Weight: 335.39 g/mol
• Exact Mass: 335.09
• IUPAC Name: 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
• SMILES: Cc1c(C(=O)N(C)CCC(=O)O)sc2nc3n(c(=O)c12)CCC3
• InChI: InChI=1S/C15H17N3O4S/c1-8-11-13(16-9-4-3-6-18(9)14(11)21)23-12(8)15(22)17(2)7-5-10(19)20/h3-7H2,1-2H3,(H,19,20)
• InChIKey: QFNCCGSXCXDOOG-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.39
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid (CID 39165077) is 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid is Cc1c(C(=O)N(C)CCC(=O)O)sc2nc3n(c(=O)c12)CCC3.

What is the InChIKey of 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

The InChIKey is QFNCCGSXCXDOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-8-11-13(16-9-4-3-6-18(9)14(11)21)23-12(8)15(22)17(2)7-5-10(19)20/h3-7H2,1-2H3,(H,19,20).

What are the key properties of 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid has a molecular weight of 335.39 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 39165077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).