3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid

C32H31N3O4S — CID 20776038

About 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid

3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid (PubChem CID 20776038) has the molecular formula C32H31N3O4S and a molecular weight of 553.68 g/mol. Its IUPAC name is 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
• PubChem CID: 20776038
• Molecular Formula: C32H31N3O4S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.20
• IUPAC Name: 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid
• SMILES: CCC(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cc4ccccc4o3)cs2)cc1
• InChI: InChI=1S/C32H31N3O4S/c1-3-21(2)23-12-14-26(15-13-23)35(19-22-8-10-24(11-9-22)31(38)33-17-16-30(36)37)32-34-27(20-40-32)29-18-25-6-4-5-7-28(25)39-29/h4-15,18,20-21H,3,16-17,19H2,1-2H3,(H,33,38)(H,36,37)
• InChIKey: ZRXQFIBYZRAGJL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid (CID 20776038) is 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid is CCC(C)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3cc4ccccc4o3)cs2)cc1.

What is the InChIKey of 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

The InChIKey is ZRXQFIBYZRAGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4S/c1-3-21(2)23-12-14-26(15-13-23)35(19-22-8-10-24(11-9-22)31(38)33-17-16-30(36)37)32-34-27(20-40-32)29-18-25-6-4-5-7-28(25)39-29/h4-15,18,20-21H,3,16-17,19H2,1-2H3,(H,33,38)(H,36,37).

What are the key properties of 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid?

3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid has a molecular weight of 553.68 g/mol, XLogP of 7.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-butan-2-ylanilino)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20776038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).