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

C32H35N3O3S — CID 122447081

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

3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid (PubChem CID 122447081) has the molecular formula C32H35N3O3S and a molecular weight of 541.72 g/mol. Its IUPAC name is 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid
• PubChem CID: 122447081
• Molecular Formula: C32H35N3O3S
• Molecular Weight: 541.72 g/mol
• Exact Mass: 541.24
• IUPAC Name: 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid
• SMILES: CC(C)(C)c1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C32H35N3O3S/c1-31(2,3)24-13-11-21(12-14-24)23-18-33-28(34-19-23)22-9-7-20(8-10-22)17-25(30(37)38)35-29(36)26-15-16-27(39-26)32(4,5)6/h7-16,18-19,25H,17H2,1-6H3,(H,35,36)(H,37,38)
• InChIKey: SRLZMGGMXPWYRL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.72
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid (CID 122447081) is 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid is CC(C)(C)c1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)O)cc3)nc2)cc1.

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

The InChIKey is SRLZMGGMXPWYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-31(2,3)24-13-11-21(12-14-24)23-18-33-28(34-19-23)22-9-7-20(8-10-22)17-25(30(37)38)35-29(36)26-15-16-27(39-26)32(4,5)6/h7-16,18-19,25H,17H2,1-6H3,(H,35,36)(H,37,38).

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

3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 541.72 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122447081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).