2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid

C30H30N2O7 — CID 22087620

About 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid

2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid (PubChem CID 22087620) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
• PubChem CID: 22087620
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
• SMILES: COc1ccc(OC(=O)N(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(C)C(=O)O)cc1
• InChI: InChI=1S/C30H30N2O7/c1-20(29(33)34)32(30(35)39-25-14-12-24(36-3)13-15-25)19-22-8-7-11-26(18-22)37-17-16-27-21(2)38-28(31-27)23-9-5-4-6-10-23/h4-15,18,20H,16-17,19H2,1-3H3,(H,33,34)
• InChIKey: BBKAWHNMZFCEBL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid (CID 22087620) is 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid.

What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid is COc1ccc(OC(=O)N(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(C)C(=O)O)cc1.

What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

The InChIKey is BBKAWHNMZFCEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-20(29(33)34)32(30(35)39-25-14-12-24(36-3)13-15-25)19-22-8-7-11-26(18-22)37-17-16-27-21(2)38-28(31-27)23-9-5-4-6-10-23/h4-15,18,20H,16-17,19H2,1-3H3,(H,33,34).

What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid?

2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid has a molecular weight of 530.58 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 22087620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).