[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

C22H30N2O6 — CID 8949095

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 8949095) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
• PubChem CID: 8949095
• Molecular Formula: C22H30N2O6
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.21
• IUPAC Name: [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
• SMILES: CCOc1cc2c(cc1/C=C/C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)O[C@H](C)C2
• InChI: InChI=1S/C22H30N2O6/c1-7-28-17-12-16-10-13(2)29-18(16)11-15(17)8-9-19(25)30-14(3)20(26)23-21(27)24-22(4,5)6/h8-9,11-14H,7,10H2,1-6H3,(H2,23,24,26,27)/b9-8+/t13-,14-/m1/s1
• InChIKey: SMUYWHJWVHEQMH-SJXIGLKTSA-N
• XLogP: 2.98
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (CID 8949095) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is CCOc1cc2c(cc1/C=C/C(=O)O[C@H](C)C(=O)NC(=O)NC(C)(C)C)O[C@H](C)C2.

What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

The InChIKey is SMUYWHJWVHEQMH-SJXIGLKTSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-7-28-17-12-16-10-13(2)29-18(16)11-15(17)8-9-19(25)30-14(3)20(26)23-21(27)24-22(4,5)6/h8-9,11-14H,7,10H2,1-6H3,(H2,23,24,26,27)/b9-8+/t13-,14-/m1/s1.

What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 418.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 8949095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).