4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

C27H29N3O6 — CID 58599326

About 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (PubChem CID 58599326) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
• PubChem CID: 58599326
• Molecular Formula: C27H29N3O6
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
• SMILES: COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1OCCCC(=O)O
• InChI: InChI=1S/C27H29N3O6/c1-18-6-3-4-7-22(18)30-27(34)29-20-11-9-19(10-12-20)16-25(31)28-21-13-14-23(35-2)24(17-21)36-15-5-8-26(32)33/h3-4,6-7,9-14,17H,5,8,15-16H2,1-2H3,(H,28,31)(H,32,33)(H2,29,30,34)
• InChIKey: MWGMXPJIDLKURW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

The IUPAC name of 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (CID 58599326) is 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.

What is the SMILES notation for 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

The canonical SMILES for 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1OCCCC(=O)O.

What is the InChIKey of 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

The InChIKey is MWGMXPJIDLKURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-18-6-3-4-7-22(18)30-27(34)29-20-11-9-19(10-12-20)16-25(31)28-21-13-14-23(35-2)24(17-21)36-15-5-8-26(32)33/h3-4,6-7,9-14,17H,5,8,15-16H2,1-2H3,(H,28,31)(H,32,33)(H2,29,30,34).

What are the key properties of 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?

4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid has a molecular weight of 491.54 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 58599326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).