3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C24H24N2O8 — CID 67015081

About 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67015081) has the molecular formula C24H24N2O8 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 67015081
• Molecular Formula: C24H24N2O8
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.15
• IUPAC Name: 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(Oc2ccc(C=C3OC(=O)NC3=O)cc2)cc1)C(=O)O
• InChI: InChI=1S/C24H24N2O8/c1-24(2,3)34-23(31)25-18(21(28)29)12-14-4-8-16(9-5-14)32-17-10-6-15(7-11-17)13-19-20(27)26-22(30)33-19/h4-11,13,18H,12H2,1-3H3,(H,25,31)(H,28,29)(H,26,27,30)
• InChIKey: NRNWHZLZJIDMPO-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
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 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67015081) is 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(Oc2ccc(C=C3OC(=O)NC3=O)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is NRNWHZLZJIDMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-24(2,3)34-23(31)25-18(21(28)29)12-14-4-8-16(9-5-14)32-17-10-6-15(7-11-17)13-19-20(27)26-22(30)33-19/h4-11,13,18H,12H2,1-3H3,(H,25,31)(H,28,29)(H,26,27,30).

What are the key properties of 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 468.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67015081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).