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

C34H33ClN2O5 — CID 69430957

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

3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69430957) has the molecular formula C34H33ClN2O5 and a molecular weight of 585.10 g/mol. Its IUPAC name is 3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69430957
• Molecular Formula: C34H33ClN2O5
• Molecular Weight: 585.10 g/mol
• Exact Mass: 584.21
• IUPAC Name: 3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid
• SMILES: CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C34H33ClN2O5/c1-2-42-31-18-10-4-11-24(31)19-21-37(22-20-32(38)39)34(41)29-16-8-6-14-27(29)26-13-5-7-15-28(26)33(40)36-23-25-12-3-9-17-30(25)35/h3-18H,2,19-23H2,1H3,(H,36,40)(H,38,39)
• InChIKey: UPUBVMSTDZRADY-UHFFFAOYSA-N
• XLogP: 6.50
• 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	585.10
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid (CID 69430957) is 3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid is CCOc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1Cl.

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

The InChIKey is UPUBVMSTDZRADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O5/c1-2-42-31-18-10-4-11-24(31)19-21-37(22-20-32(38)39)34(41)29-16-8-6-14-27(29)26-13-5-7-15-28(26)33(40)36-23-25-12-3-9-17-30(25)35/h3-18H,2,19-23H2,1H3,(H,36,40)(H,38,39).

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

3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 585.10 g/mol, XLogP of 6.50, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(2-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-ethoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69430957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).