[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H34N2O9 — CID 137456504

About [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 137456504) has the molecular formula C28H34N2O9 and a molecular weight of 542.59 g/mol. Its IUPAC name is [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 137456504
• Molecular Formula: C28H34N2O9
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.23
• IUPAC Name: [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OC(=O)C(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H34N2O9/c1-15-23(30(25(15)31)18-13-21(35-7)24(37-9)22(14-18)36-8)17-10-11-19(34-6)20(12-17)38-26(32)16(2)29-27(33)39-28(3,4)5/h10-14,16,23H,1H2,2-9H3,(H,29,33)
• InChIKey: PSXUCHGHJSKPHV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 121.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 137456504) is [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OC(=O)C(C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is PSXUCHGHJSKPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O9/c1-15-23(30(25(15)31)18-13-21(35-7)24(37-9)22(14-18)36-8)17-10-11-19(34-6)20(12-17)38-26(32)16(2)29-27(33)39-28(3,4)5/h10-14,16,23H,1H2,2-9H3,(H,29,33).

What are the key properties of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 542.59 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 137456504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).