[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C20H26N2O7 — CID 8992811

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8992811) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• PubChem CID: 8992811
• Molecular Formula: C20H26N2O7
• Molecular Weight: 406.44 g/mol
• Exact Mass: 406.17
• IUPAC Name: [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)cc2c1OCCO2
• InChI: InChI=1S/C20H26N2O7/c1-12(18(24)21-19(25)22-20(2,3)4)29-16(23)7-6-13-10-14(26-5)17-15(11-13)27-8-9-28-17/h6-7,10-12H,8-9H2,1-5H3,(H2,21,22,24,25)/b7-6+/t12-/m0/s1
• InChIKey: QIFSIGXYOYKUTK-SYTKJHMZSA-N
• XLogP: 2.04
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.44
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8992811) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC(=O)NC(C)(C)C)cc2c1OCCO2.

What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

The InChIKey is QIFSIGXYOYKUTK-SYTKJHMZSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-12(18(24)21-19(25)22-20(2,3)4)29-16(23)7-6-13-10-14(26-5)17-15(11-13)27-8-9-28-17/h6-7,10-12H,8-9H2,1-5H3,(H2,21,22,24,25)/b7-6+/t12-/m0/s1.

What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8992811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).