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

C38H42N2O6 — CID 69430044

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

3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid (PubChem CID 69430044) has the molecular formula C38H42N2O6 and a molecular weight of 622.76 g/mol. Its IUPAC name is 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid
• PubChem CID: 69430044
• Molecular Formula: C38H42N2O6
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.30
• IUPAC Name: 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid
• SMILES: COc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccc(C(C)(C)C)cc2)c1OC
• InChI: InChI=1S/C38H42N2O6/c1-38(2,3)28-19-17-26(18-20-28)25-39-36(43)31-14-8-6-12-29(31)30-13-7-9-15-32(30)37(44)40(24-22-34(41)42)23-21-27-11-10-16-33(45-4)35(27)46-5/h6-20H,21-25H2,1-5H3,(H,39,43)(H,41,42)
• InChIKey: NUEFSEZYKKFOFC-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid (CID 69430044) is 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid is COc1cccc(CCN(CCC(=O)O)C(=O)c2ccccc2-c2ccccc2C(=O)NCc2ccc(C(C)(C)C)cc2)c1OC.

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

The InChIKey is NUEFSEZYKKFOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O6/c1-38(2,3)28-19-17-26(18-20-28)25-39-36(43)31-14-8-6-12-29(31)30-13-7-9-15-32(30)37(44)40(24-22-34(41)42)23-21-27-11-10-16-33(45-4)35(27)46-5/h6-20H,21-25H2,1-5H3,(H,39,43)(H,41,42).

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

3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid has a molecular weight of 622.76 g/mol, XLogP of 6.76, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]benzoyl]-[2-(2,3-dimethoxyphenyl)ethyl]amino]propanoic acid is sourced from PubChem (CID 69430044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).