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

C33H30Cl2N2O4 — CID 69427843

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

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (PubChem CID 69427843) has the molecular formula C33H30Cl2N2O4 and a molecular weight of 589.52 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• PubChem CID: 69427843
• Molecular Formula: C33H30Cl2N2O4
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.16
• IUPAC Name: 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid
• SMILES: Cc1ccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C33H30Cl2N2O4/c1-22-10-12-23(13-11-22)21-36-32(40)28-8-4-2-6-26(28)27-7-3-5-9-29(27)33(41)37(19-17-31(38)39)18-16-24-14-15-25(34)20-30(24)35/h2-15,20H,16-19,21H2,1H3,(H,36,40)(H,38,39)
• InChIKey: HJVSYKJBNHBYBH-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid (CID 69427843) is 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is Cc1ccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2ccc(Cl)cc2Cl)cc1.

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

The InChIKey is HJVSYKJBNHBYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2N2O4/c1-22-10-12-23(13-11-22)21-36-32(40)28-8-4-2-6-26(28)27-7-3-5-9-29(27)33(41)37(19-17-31(38)39)18-16-24-14-15-25(34)20-30(24)35/h2-15,20H,16-19,21H2,1H3,(H,36,40)(H,38,39).

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

3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid has a molecular weight of 589.52 g/mol, XLogP of 7.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,4-dichlorophenyl)ethyl-[2-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69427843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).