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

C32H31N3O5 — CID 69432184

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

3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (PubChem CID 69432184) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• PubChem CID: 69432184
• Molecular Formula: C32H31N3O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.23
• IUPAC Name: 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid
• SMILES: O=C(O)CCN(CCc1cccnc1)C(=O)c1ccccc1-c1ccccc1C(=O)N[C@@H](CO)c1ccccc1
• InChI: InChI=1S/C32H31N3O5/c36-22-29(24-10-2-1-3-11-24)34-31(39)27-14-6-4-12-25(27)26-13-5-7-15-28(26)32(40)35(20-17-30(37)38)19-16-23-9-8-18-33-21-23/h1-15,18,21,29,36H,16-17,19-20,22H2,(H,34,39)(H,37,38)/t29-/m0/s1
• InChIKey: HYQAXOVYGZXGJJ-LJAQVGFWSA-N
• XLogP: 4.37
• TPSA: 119.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid (CID 69432184) is 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is O=C(O)CCN(CCc1cccnc1)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-pyridin-3-ylethyl)amino]propanoic acid?

The InChIKey is HYQAXOVYGZXGJJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31N3O5/c36-22-29(24-10-2-1-3-11-24)34-31(39)27-14-6-4-12-25(27)26-13-5-7-15-28(26)32(40)35(20-17-30(37)38)19-16-23-9-8-18-33-21-23/h1-15,18,21,29,36H,16-17,19-20,22H2,(H,34,39)(H,37,38)/t29-/m0/s1.

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

3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid has a molecular weight of 537.62 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-(2-pyridin-3-ylethyl)amino]propanoic acid is sourced from PubChem (CID 69432184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).