3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

C34H41NO4 — CID 132774173

About 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (PubChem CID 132774173) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• PubChem CID: 132774173
• Molecular Formula: C34H41NO4
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.30
• IUPAC Name: 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• SMILES: CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1
• InChI: InChI=1S/C34H41NO4/c1-23(2)26-11-7-24(8-12-26)20-34(6)21-28-19-27(13-16-30(28)39-34)32(38)35(18-17-31(36)37)22-25-9-14-29(15-10-25)33(3,4)5/h7-16,19,23H,17-18,20-22H2,1-6H3,(H,36,37)
• InChIKey: QCRLRJKAEDZFCQ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (CID 132774173) is 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccc(C(C)(C)C)cc4)ccc3O2)cc1.

What is the InChIKey of 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The InChIKey is QCRLRJKAEDZFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO4/c1-23(2)26-11-7-24(8-12-26)20-34(6)21-28-19-27(13-16-30(28)39-34)32(38)35(18-17-31(36)37)22-25-9-14-29(15-10-25)33(3,4)5/h7-16,19,23H,17-18,20-22H2,1-6H3,(H,36,37).

What are the key properties of 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid has a molecular weight of 527.71 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 132774173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).