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

C30H30N2O7 — CID 142193709

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

3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 142193709) has the molecular formula C30H30N2O7 and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 142193709
• Molecular Formula: C30H30N2O7
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: COc1cc(O)cc(C(=O)NCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2CCC(=O)O)c1
• InChI: InChI=1S/C30H30N2O7/c1-19-27(32-30(39-19)21-6-4-3-5-7-21)12-13-38-25-10-8-20(9-11-28(34)35)23(16-25)18-31-29(36)22-14-24(33)17-26(15-22)37-2/h3-8,10,14-17,33H,9,11-13,18H2,1-2H3,(H,31,36)(H,34,35)
• InChIKey: VSOWMGMXYTURPN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 142193709) is 3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is COc1cc(O)cc(C(=O)NCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc2CCC(=O)O)c1.

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

The InChIKey is VSOWMGMXYTURPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O7/c1-19-27(32-30(39-19)21-6-4-3-5-7-21)12-13-38-25-10-8-20(9-11-28(34)35)23(16-25)18-31-29(36)22-14-24(33)17-26(15-22)37-2/h3-8,10,14-17,33H,9,11-13,18H2,1-2H3,(H,31,36)(H,34,35).

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

3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 530.58 g/mol, XLogP of 4.93, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(3-hydroxy-5-methoxybenzoyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 142193709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).