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

C34H34N2O6 — CID 69428483

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

3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69428483) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69428483
• Molecular Formula: C34H34N2O6
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.24
• IUPAC Name: 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid
• SMILES: COc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@@H](CO)c2ccccc2)c1
• InChI: InChI=1S/C34H34N2O6/c1-42-26-13-9-10-24(22-26)18-20-36(21-19-32(38)39)34(41)30-17-8-6-15-28(30)27-14-5-7-16-29(27)33(40)35-31(23-37)25-11-3-2-4-12-25/h2-17,22,31,37H,18-21,23H2,1H3,(H,35,40)(H,38,39)/t31-/m0/s1
• InChIKey: NBOBGKKSSLUKEH-HKBQPEDESA-N
• XLogP: 4.99
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	4.99
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-(3-methoxyphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid (CID 69428483) is 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid is COc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)N[C@@H](CO)c2ccccc2)c1.

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

The InChIKey is NBOBGKKSSLUKEH-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34N2O6/c1-42-26-13-9-10-24(22-26)18-20-36(21-19-32(38)39)34(41)30-17-8-6-15-28(30)27-14-5-7-16-29(27)33(40)35-31(23-37)25-11-3-2-4-12-25/h2-17,22,31,37H,18-21,23H2,1H3,(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-(3-methoxyphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]benzoyl]-[2-(3-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 566.65 g/mol, XLogP of 4.99, 13 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-(3-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69428483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).