3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C38H36N2O5 — CID 69430191

About 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69430191) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69430191
• Molecular Formula: C38H36N2O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.26
• IUPAC Name: 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccc2ccccc12
• InChI: InChI=1S/C38H36N2O5/c1-3-45-35-22-11-5-14-28(35)23-25-40(26-24-36(41)42)38(44)33-20-10-8-18-31(33)30-17-7-9-19-32(30)37(43)39(2)34-21-12-15-27-13-4-6-16-29(27)34/h4-22H,3,23-26H2,1-2H3,(H,41,42)
• InChIKey: VZRAQLVVXMBKPZ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69430191) is 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N(C)c1cccc2ccccc12.

What is the InChIKey of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is VZRAQLVVXMBKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5/c1-3-45-35-22-11-5-14-28(35)23-25-40(26-24-36(41)42)38(44)33-20-10-8-18-31(33)30-17-7-9-19-32(30)37(43)39(2)34-21-12-15-27-13-4-6-16-29(27)34/h4-22H,3,23-26H2,1-2H3,(H,41,42).

What are the key properties of 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 600.72 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-ethoxyphenyl)ethyl-[2-[2-[methyl(naphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69430191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).