3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid

C37H40N2O5 — CID 69432834

About 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid

3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69432834) has the molecular formula C37H40N2O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69432834
• Molecular Formula: C37H40N2O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.29
• IUPAC Name: 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid
• SMILES: COc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C37H40N2O5/c1-37(2,3)28-19-17-26(18-20-28)25-38-35(42)31-14-8-6-12-29(31)30-13-7-9-15-32(30)36(43)39(24-22-34(40)41)23-21-27-11-5-10-16-33(27)44-4/h5-20H,21-25H2,1-4H3,(H,38,42)(H,40,41)
• InChIKey: BGTXJPZRWJVBAT-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid?

The IUPAC name of 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid (CID 69432834) is 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid is COc1ccccc1CCN(CCC(=O)O)C(=O)c1ccccc1-c1ccccc1C(=O)NCc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid?

The InChIKey is BGTXJPZRWJVBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O5/c1-37(2,3)28-19-17-26(18-20-28)25-38-35(42)31-14-8-6-12-29(31)30-13-7-9-15-32(30)36(43)39(24-22-34(40)41)23-21-27-11-5-10-16-33(27)44-4/h5-20H,21-25H2,1-4H3,(H,38,42)(H,40,41).

What are the key properties of 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid?

3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 592.74 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2-methoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69432834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).