3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

C31H36N4O8 — CID 18404605

About 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (PubChem CID 18404605) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
• PubChem CID: 18404605
• Molecular Formula: C31H36N4O8
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.25
• IUPAC Name: 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
• SMILES: COCCOCC(=O)NC(CC(=O)O)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1
• InChI: InChI=1S/C31H36N4O8/c1-20-6-4-5-7-24(20)34-31(40)35-25-13-8-21(16-27(25)42-3)17-28(36)32-23-11-9-22(10-12-23)26(18-30(38)39)33-29(37)19-43-15-14-41-2/h4-13,16,26H,14-15,17-19H2,1-3H3,(H,32,36)(H,33,37)(H,38,39)(H2,34,35,40)
• InChIKey: JKJFMDIQGVHHME-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 164.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

The IUPAC name of 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (CID 18404605) is 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

What is the SMILES notation for 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

The canonical SMILES for 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is COCCOCC(=O)NC(CC(=O)O)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)c(OC)c2)cc1.

What is the InChIKey of 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

The InChIKey is JKJFMDIQGVHHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8/c1-20-6-4-5-7-24(20)34-31(40)35-25-13-8-21(16-27(25)42-3)17-28(36)32-23-11-9-22(10-12-23)26(18-30(38)39)33-29(37)19-43-15-14-41-2/h4-13,16,26H,14-15,17-19H2,1-3H3,(H,32,36)(H,33,37)(H,38,39)(H2,34,35,40).

What are the key properties of 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?

3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 592.65 g/mol, XLogP of 4.12, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 18404605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).