3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid

C23H34N4O14 — CID 166681912

About 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid (PubChem CID 166681912) has the molecular formula C23H34N4O14 and a molecular weight of 590.54 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid
• PubChem CID: 166681912
• Molecular Formula: C23H34N4O14
• Molecular Weight: 590.54 g/mol
• Exact Mass: 590.21
• IUPAC Name: 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid
• SMILES: O=C(O)CCOCC(COCCC(=O)O)NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H34N4O14/c28-21(25-17(14-39-6-3-22(29)30)15-40-7-4-23(31)32)16-41-12-11-38-10-9-37-8-5-24-19-2-1-18(26(33)34)13-20(19)27(35)36/h1-2,13,17,24H,3-12,14-16H2,(H,25,28)(H,29,30)(H,31,32)
• InChIKey: XNYHJWLRLXRQRL-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 248.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid?

The IUPAC name of 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid (CID 166681912) is 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid.

What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid?

The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid?

The InChIKey is XNYHJWLRLXRQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O14/c28-21(25-17(14-39-6-3-22(29)30)15-40-7-4-23(31)32)16-41-12-11-38-10-9-37-8-5-24-19-2-1-18(26(33)34)13-20(19)27(35)36/h1-2,13,17,24H,3-12,14-16H2,(H,25,28)(H,29,30)(H,31,32).

What are the key properties of 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid?

3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid has a molecular weight of 590.54 g/mol, XLogP of 0.43, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-carboxyethoxy)-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 166681912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).