methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C27H32N2O6 — CID 70227408

About methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70227408) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 70227408
• Molecular Formula: C27H32N2O6
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.23
• IUPAC Name: methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H32N2O6/c1-18-22(28-24(34-18)20-9-7-6-8-10-20)15-16-33-21-13-11-19(12-14-21)17-23(25(30)32-5)29-26(31)35-27(2,3)4/h6-14,23H,15-17H2,1-5H3,(H,29,31)
• InChIKey: IBMKRIWPEQMJBX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70227408) is methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is IBMKRIWPEQMJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-18-22(28-24(34-18)20-9-7-6-8-10-20)15-16-33-21-13-11-19(12-14-21)17-23(25(30)32-5)29-26(31)35-27(2,3)4/h6-14,23H,15-17H2,1-5H3,(H,29,31).

What are the key properties of methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 480.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70227408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).