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

C19H25N3O4S — CID 119955290

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

2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid (PubChem CID 119955290) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid
• PubChem CID: 119955290
• Molecular Formula: C19H25N3O4S
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.16
• IUPAC Name: 2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid
• SMILES: CCC(C)N(CC(=O)O)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
• InChI: InChI=1S/C19H25N3O4S/c1-4-11(2)22(10-14(23)24)19(26)16-12(3)15-17(27-16)20-13-8-6-5-7-9-21(13)18(15)25/h11H,4-10H2,1-3H3,(H,23,24)
• InChIKey: GONZIBZBRUDQAG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid (CID 119955290) is 2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid.

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

The canonical SMILES for 2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3.

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

The InChIKey is GONZIBZBRUDQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-4-11(2)22(10-14(23)24)19(26)16-12(3)15-17(27-16)20-13-8-6-5-7-9-21(13)18(15)25/h11H,4-10H2,1-3H3,(H,23,24).

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

2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid has a molecular weight of 391.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)amino]acetic acid is sourced from PubChem (CID 119955290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).