3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

C34H33FN2O5 — CID 69426064

About 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69426064) has the molecular formula C34H33FN2O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69426064
• Molecular Formula: C34H33FN2O5
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.24
• IUPAC Name: 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(F)c2)c1
• InChI: InChI=1S/C34H33FN2O5/c1-2-42-27-12-8-9-24(22-27)17-19-37(20-18-32(38)39)34(41)31-16-6-4-14-29(31)28-13-3-5-15-30(28)33(40)36-23-25-10-7-11-26(35)21-25/h3-16,21-22H,2,17-20,23H2,1H3,(H,36,40)(H,38,39)
• InChIKey: ZHVRXFCAZHFHRS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69426064) is 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is CCOc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(F)c2)c1.

What is the InChIKey of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

The InChIKey is ZHVRXFCAZHFHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O5/c1-2-42-27-12-8-9-24(22-27)17-19-37(20-18-32(38)39)34(41)31-16-6-4-14-29(31)28-13-3-5-15-30(28)33(40)36-23-25-10-7-11-26(35)21-25/h3-16,21-22H,2,17-20,23H2,1H3,(H,36,40)(H,38,39).

What are the key properties of 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid?

3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 568.65 g/mol, XLogP of 5.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-ethoxyphenyl)ethyl-[2-[2-[(3-fluorophenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69426064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).