2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid

C17H21N3O4S — CID 119237671

About 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid

2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid (PubChem CID 119237671) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
• PubChem CID: 119237671
• Molecular Formula: C17H21N3O4S
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.13
• IUPAC Name: 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid
• SMILES: Cc1c(C(=O)NCC(C)C(=O)O)sc2nc3n(c(=O)c12)CCCCC3
• InChI: InChI=1S/C17H21N3O4S/c1-9(17(23)24)8-18-14(21)13-10(2)12-15(25-13)19-11-6-4-3-5-7-20(11)16(12)22/h9H,3-8H2,1-2H3,(H,18,21)(H,23,24)
• InChIKey: WBQNQJBXDQRSFI-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

The IUPAC name of 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid (CID 119237671) is 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid is Cc1c(C(=O)NCC(C)C(=O)O)sc2nc3n(c(=O)c12)CCCCC3.

What is the InChIKey of 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

The InChIKey is WBQNQJBXDQRSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-9(17(23)24)8-18-14(21)13-10(2)12-15(25-13)19-11-6-4-3-5-7-20(11)16(12)22/h9H,3-8H2,1-2H3,(H,18,21)(H,23,24).

What are the key properties of 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid?

2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid has a molecular weight of 363.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119237671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).