2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid

C21H24N4O5 — CID 70261870

About 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid

2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid (PubChem CID 70261870) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
• PubChem CID: 70261870
• Molecular Formula: C21H24N4O5
• Molecular Weight: 412.45 g/mol
• Exact Mass: 412.17
• IUPAC Name: 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC)(C(=O)O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C21H24N4O5/c1-2-21(20(29)30,14-5-9-16(26)10-6-14)25-18(28)12-11-17(27)24-15-7-3-13(4-8-15)19(22)23/h3-10,26H,2,11-12H2,1H3,(H3,22,23)(H,24,27)(H,25,28)(H,29,30)
• InChIKey: GYPMPZDMGWONEA-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 165.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.45
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid?

The IUPAC name of 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid (CID 70261870) is 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid.

What is the SMILES notation for 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid?

The canonical SMILES for 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)NC(CC)(C(=O)O)c2ccc(O)cc2)cc1.

What is the InChIKey of 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid?

The InChIKey is GYPMPZDMGWONEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-2-21(20(29)30,14-5-9-16(26)10-6-14)25-18(28)12-11-17(27)24-15-7-3-13(4-8-15)19(22)23/h3-10,26H,2,11-12H2,1H3,(H3,22,23)(H,24,27)(H,25,28)(H,29,30).

What are the key properties of 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid?

2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid has a molecular weight of 412.45 g/mol, XLogP of 1.90, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 70261870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).