3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid

C₃₀H₃₁ClN₂O₅ — CID 146224457

About 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146224457) has the molecular formula C₃₀H₃₁ClN₂O₅ and a molecular weight of 535.04 g/mol. Its IUPAC name is 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146224457
• Molecular Formula: C₃₀H₃₁ClN₂O₅
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.19
• IUPAC Name: 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)C(COc1ccc(-c2cc3ccccc3o2)c(Cl)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C30H31ClN2O5/c1-30(2,3)27(33-21-10-8-19(9-11-21)29(36)32-15-14-28(34)35)18-37-22-12-13-23(24(31)17-22)26-16-20-6-4-5-7-25(20)38-26/h4-13,16-17,27,33H,14-15,18H2,1-3H3,(H,32,36)(H,34,35)
• InChIKey: VFGZNAMFNLJFDC-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 100.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146224457) is 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid is CC(C)(C)C(COc1ccc(-c2cc3ccccc3o2)c(Cl)c1)Nc1ccc(C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

The InChIKey is VFGZNAMFNLJFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O5/c1-30(2,3)27(33-21-10-8-19(9-11-21)29(36)32-15-14-28(34)35)18-37-22-12-13-23(24(31)17-22)26-16-20-6-4-5-7-25(20)38-26/h4-13,16-17,27,33H,14-15,18H2,1-3H3,(H,32,36)(H,34,35).

What are the key properties of 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 535.04 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-[4-(1-benzofuran-2-yl)-3-chlorophenoxy]-3,3-dimethylbutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146224457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146224457 — identifiers, structure, computed properties (public domain)

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