3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid

C34H34N2O5 — CID 69432772

About 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 69432772) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69432772
• Molecular Formula: C34H34N2O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.25
• IUPAC Name: 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid
• SMILES: Cc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](CO)c1ccccc1
• InChI: InChI=1S/C34H34N2O5/c1-24-11-5-6-12-25(24)19-21-36(22-20-32(38)39)34(41)30-18-10-8-16-28(30)27-15-7-9-17-29(27)33(40)35-31(23-37)26-13-3-2-4-14-26/h2-18,31,37H,19-23H2,1H3,(H,35,40)(H,38,39)/t31-/m0/s1
• InChIKey: CCJYSENCMLMQHD-HKBQPEDESA-N
• XLogP: 5.29
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid (CID 69432772) is 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid is Cc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](CO)c1ccccc1.

What is the InChIKey of 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid?

The InChIKey is CCJYSENCMLMQHD-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34N2O5/c1-24-11-5-6-12-25(24)19-21-36(22-20-32(38)39)34(41)30-18-10-8-16-28(30)27-15-7-9-17-29(27)33(40)35-31(23-37)26-13-3-2-4-14-26/h2-18,31,37H,19-23H2,1H3,(H,35,40)(H,38,39)/t31-/m0/s1.

What are the key properties of 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid has a molecular weight of 550.66 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(2-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69432772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).