3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid

C23H36N4O7 — CID 175577886

About 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid (PubChem CID 175577886) has the molecular formula C23H36N4O7 and a molecular weight of 480.56 g/mol. Its IUPAC name is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid
• PubChem CID: 175577886
• Molecular Formula: C23H36N4O7
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.26
• IUPAC Name: 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid
• SMILES: COc1nc(C(C)(C)C)c(C2CN(C(=O)O)C2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N4O7/c1-21(2,3)15-14(13-11-26(12-13)18(28)29)24-16(17(25-15)32-10)27(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h13H,11-12H2,1-10H3,(H,28,29)
• InChIKey: JCESBAOHVCDMOT-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 131.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid?

The IUPAC name of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid (CID 175577886) is 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid is COc1nc(C(C)(C)C)c(C2CN(C(=O)O)C2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid?

The InChIKey is JCESBAOHVCDMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7/c1-21(2,3)15-14(13-11-26(12-13)18(28)29)24-16(17(25-15)32-10)27(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h13H,11-12H2,1-10H3,(H,28,29).

What are the key properties of 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid?

3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-tert-butyl-5-methoxypyrazin-2-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175577886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).