3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid

C34H34N2O5 — CID 69426993

About 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid (PubChem CID 69426993) has the molecular formula C34H34N2O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69426993
• Molecular Formula: C34H34N2O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.25
• IUPAC Name: 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid
• SMILES: Cc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@H](CO)c2ccccc2)cc1
• InChI: InChI=1S/C34H34N2O5/c1-24-15-17-25(18-16-24)19-21-36(22-20-32(38)39)34(41)30-14-8-6-12-28(30)27-11-5-7-13-29(27)33(40)35-31(23-37)26-9-3-2-4-10-26/h2-18,31,37H,19-23H2,1H3,(H,35,40)(H,38,39)/t31-/m1/s1
• InChIKey: SDIQBKKJZWQYBW-WJOKGBTCSA-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-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid (CID 69426993) is 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid is Cc1ccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@H](CO)c2ccccc2)cc1.

What is the InChIKey of 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

The InChIKey is SDIQBKKJZWQYBW-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H34N2O5/c1-24-15-17-25(18-16-24)19-21-36(22-20-32(38)39)34(41)30-14-8-6-12-28(30)27-11-5-7-13-29(27)33(40)35-31(23-37)26-9-3-2-4-10-26/h2-18,31,37H,19-23H2,1H3,(H,35,40)(H,38,39)/t31-/m1/s1.

What are the key properties of 3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-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-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(4-methylphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69426993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).