2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid

C24H27N4O6+ — CID 123359459

About 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid

2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid (PubChem CID 123359459) has the molecular formula C24H27N4O6+ and a molecular weight of 467.50 g/mol. Its IUPAC name is 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid
• PubChem CID: 123359459
• Molecular Formula: C24H27N4O6+
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid
• SMILES: CCNC(=O)C1=[N+]=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C(=O)NC(C)C(=O)O)cc1
• InChI: InChI=1S/C24H26N4O6/c1-5-25-23(32)21-27-20(17-10-16(12(2)3)18(29)11-19(17)30)28(21)15-8-6-14(7-9-15)22(31)26-13(4)24(33)34/h6-13H,5H2,1-4H3,(H4,25,26,29,30,31,32,33,34)/p+1
• InChIKey: VJGAAUHVOOIDKE-UHFFFAOYSA-O
• XLogP: 1.29
• TPSA: 153.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid?

The IUPAC name of 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid (CID 123359459) is 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid is CCNC(=O)C1=[N+]=C(c2cc(C(C)C)c(O)cc2O)N1c1ccc(C(=O)NC(C)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid?

The InChIKey is VJGAAUHVOOIDKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N4O6/c1-5-25-23(32)21-27-20(17-10-16(12(2)3)18(29)11-19(17)30)28(21)15-8-6-14(7-9-15)22(31)26-13(4)24(33)34/h6-13H,5H2,1-4H3,(H4,25,26,29,30,31,32,33,34)/p+1.

What are the key properties of 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid?

2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 467.50 g/mol, XLogP of 1.29, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(ethylcarbamoyl)-1-aza-3-azoniacyclobuta-2,3-dien-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 123359459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).