tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

C68H72N4O9 — CID 90828877

About tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid

tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (PubChem CID 90828877) has the molecular formula C68H72N4O9 and a molecular weight of 1089.34 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• PubChem CID: 90828877
• Molecular Formula: C68H72N4O9
• Molecular Weight: 1089.34 g/mol
• Exact Mass: 1088.53
• IUPAC Name: tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
• SMILES: Cc1ccc(CN(CC(=O)OC(C)(C)C)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cc1cccc(Oc2ccc(CN(CC(=O)O)Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)cc2)c1
• InChI: InChI=1S/C35H34N2O5.C33H38N2O4/c1-25-7-6-10-32(21-25)42-31-17-13-28(14-18-31)23-37(24-34(38)39)22-27-11-15-30(16-12-27)40-20-19-33-26(2)41-35(36-33)29-8-4-3-5-9-29;1-24-11-13-26(14-12-24)21-35(23-31(36)39-33(3,4)5)22-27-15-17-29(18-16-27)37-20-19-30-25(2)38-32(34-30)28-9-7-6-8-10-28/h3-18,21H,19-20,22-24H2,1-2H3,(H,38,39);6-18H,19-23H2,1-5H3
• InChIKey: QDMFQWRQLVADSI-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 149.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.34
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The IUPAC name of tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid (CID 90828877) is tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid.

What is the SMILES notation for tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The canonical SMILES for tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)OC(C)(C)C)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cc1cccc(Oc2ccc(CN(CC(=O)O)Cc3ccc(OCCc4nc(-c5ccccc5)oc4C)cc3)cc2)c1.

What is the InChIKey of tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

The InChIKey is QDMFQWRQLVADSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5.C33H38N2O4/c1-25-7-6-10-32(21-25)42-31-17-13-28(14-18-31)23-37(24-34(38)39)22-27-11-15-30(16-12-27)40-20-19-33-26(2)41-35(36-33)29-8-4-3-5-9-29;1-24-11-13-26(14-12-24)21-35(23-31(36)39-33(3,4)5)22-27-15-17-29(18-16-27)37-20-19-30-25(2)38-32(34-30)28-9-7-6-8-10-28/h3-18,21H,19-20,22-24H2,1-2H3,(H,38,39);6-18H,19-23H2,1-5H3.

What are the key properties of tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid?

tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 1089.34 g/mol, XLogP of 14.38, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4-methylphenyl)methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetate;2-[[4-(3-methylphenoxy)phenyl]methyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 90828877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).