3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

C32H32N2O6 — CID 69428929

About 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69428929) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69428929
• Molecular Formula: C32H32N2O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2ccco2)cc1
• InChI: InChI=1S/C32H32N2O6/c1-3-39-24-16-14-23(15-17-24)18-20-34(21-19-30(35)36)32(38)28-12-7-5-10-26(28)25-9-4-6-11-27(25)31(37)33(2)29-13-8-22-40-29/h4-17,22H,3,18-21H2,1-2H3,(H,35,36)
• InChIKey: VUCPIVQONZWWPA-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 100.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69428929) is 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N(C)c2ccco2)cc1.

What is the InChIKey of 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is VUCPIVQONZWWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-3-39-24-16-14-23(15-17-24)18-20-34(21-19-30(35)36)32(38)28-12-7-5-10-26(28)25-9-4-6-11-27(25)31(37)33(2)29-13-8-22-40-29/h4-17,22H,3,18-21H2,1-2H3,(H,35,36).

What are the key properties of 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 540.62 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-ethoxyphenyl)ethyl-[2-[2-[furan-2-yl(methyl)carbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69428929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).