3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid

C33H31ClN2O4 — CID 69427674

About 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 69427674) has the molecular formula C33H31ClN2O4 and a molecular weight of 555.07 g/mol. Its IUPAC name is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69427674
• Molecular Formula: C33H31ClN2O4
• Molecular Weight: 555.07 g/mol
• Exact Mass: 554.20
• IUPAC Name: 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
• SMILES: Cc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)cc1
• InChI: InChI=1S/C33H31ClN2O4/c1-23-13-15-24(16-14-23)17-19-36(20-18-31(37)38)33(40)30-12-5-3-10-28(30)27-9-2-4-11-29(27)32(39)35-22-25-7-6-8-26(34)21-25/h2-16,21H,17-20,22H2,1H3,(H,35,39)(H,37,38)
• InChIKey: YJPBNSLXPDBJNP-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.07
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid (CID 69427674) is 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid is Cc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2cccc(Cl)c2)cc1.

What is the InChIKey of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The InChIKey is YJPBNSLXPDBJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O4/c1-23-13-15-24(16-14-23)17-19-36(20-18-31(37)38)33(40)30-12-5-3-10-28(30)27-9-2-4-11-29(27)32(39)35-22-25-7-6-8-26(34)21-25/h2-16,21H,17-20,22H2,1H3,(H,35,39)(H,37,38).

What are the key properties of 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 555.07 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(3-chlorophenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69427674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).