3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid

C33H35N3O3 — CID 123291050

About 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid

3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid (PubChem CID 123291050) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid
• PubChem CID: 123291050
• Molecular Formula: C33H35N3O3
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.27
• IUPAC Name: 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid
• SMILES: CCCc1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C(C)(C)C)cc4)cn3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C33H35N3O3/c1-5-6-22-7-13-26(14-8-22)31(37)36-29(32(38)39)19-23-9-11-25(12-10-23)30-34-20-27(21-35-30)24-15-17-28(18-16-24)33(2,3)4/h7-18,20-21,29H,5-6,19H2,1-4H3,(H,36,37)(H,38,39)
• InChIKey: MFWNOMGQZKCWGM-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid?

The IUPAC name of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid (CID 123291050) is 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid is CCCc1ccc(C(=O)NC(Cc2ccc(-c3ncc(-c4ccc(C(C)(C)C)cc4)cn3)cc2)C(=O)O)cc1.

What is the InChIKey of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid?

The InChIKey is MFWNOMGQZKCWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-5-6-22-7-13-26(14-8-22)31(37)36-29(32(38)39)19-23-9-11-25(12-10-23)30-34-20-27(21-35-30)24-15-17-28(18-16-24)33(2,3)4/h7-18,20-21,29H,5-6,19H2,1-4H3,(H,36,37)(H,38,39).

What are the key properties of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid?

3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid has a molecular weight of 521.66 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(4-propylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 123291050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).