3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid

C28H32N2O7 — CID 67589196

About 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid

3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 67589196) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

• Compound Name: 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid
• PubChem CID: 67589196
• Molecular Formula: C28H32N2O7
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid
• SMILES: COc1ccccc1OC(=O)C(O)CN(CC(C)C)C(=O)NC(CC(=O)O)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H32N2O7/c1-18(2)16-30(17-23(31)27(34)37-25-11-7-6-10-24(25)36-3)28(35)29-22(15-26(32)33)21-13-12-19-8-4-5-9-20(19)14-21/h4-14,18,22-23,31H,15-17H2,1-3H3,(H,29,35)(H,32,33)
• InChIKey: VXACLEZNRJZTCO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The IUPAC name of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 67589196) is 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid.

What is the SMILES notation for 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The canonical SMILES for 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid is COc1ccccc1OC(=O)C(O)CN(CC(C)C)C(=O)NC(CC(=O)O)c1ccc2ccccc2c1.

What is the InChIKey of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?

The InChIKey is VXACLEZNRJZTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-18(2)16-30(17-23(31)27(34)37-25-11-7-6-10-24(25)36-3)28(35)29-22(15-26(32)33)21-13-12-19-8-4-5-9-20(19)14-21/h4-14,18,22-23,31H,15-17H2,1-3H3,(H,29,35)(H,32,33).

What are the key properties of 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid?

3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 508.57 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 67589196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).