2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid

C23H22N4O11 — CID 135860177

About 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid

2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid (PubChem CID 135860177) has the molecular formula C23H22N4O11 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid
• PubChem CID: 135860177
• Molecular Formula: C23H22N4O11
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid
• SMILES: O=C(O)CC(NC(=O)Cc1ccc(/N=N/c2ccc(O)c(C(=O)NC(CC(=O)O)C(=O)O)c2)cc1)C(=O)O
• InChI: InChI=1S/C23H22N4O11/c28-17-6-5-13(8-14(17)21(34)25-16(23(37)38)10-20(32)33)27-26-12-3-1-11(2-4-12)7-18(29)24-15(22(35)36)9-19(30)31/h1-6,8,15-16,28H,7,9-10H2,(H,24,29)(H,25,34)(H,30,31)(H,32,33)(H,35,36)(H,37,38)/b27-26+
• InChIKey: GPAKUXVORJEUHO-CYYJNZCTSA-N
• XLogP: 1.05
• TPSA: 252.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid (CID 135860177) is 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)Cc1ccc(/N=N/c2ccc(O)c(C(=O)NC(CC(=O)O)C(=O)O)c2)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid?

The InChIKey is GPAKUXVORJEUHO-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H22N4O11/c28-17-6-5-13(8-14(17)21(34)25-16(23(37)38)10-20(32)33)27-26-12-3-1-11(2-4-12)7-18(29)24-15(22(35)36)9-19(30)31/h1-6,8,15-16,28H,7,9-10H2,(H,24,29)(H,25,34)(H,30,31)(H,32,33)(H,35,36)(H,37,38)/b27-26+.

What are the key properties of 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid?

2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid has a molecular weight of 530.45 g/mol, XLogP of 1.05, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[3-(1,2-dicarboxyethylcarbamoyl)-4-hydroxyphenyl]diazenyl]phenyl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 135860177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).