3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid

C26H45NO11 — CID 142489245

About 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid

3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid (PubChem CID 142489245) has the molecular formula C26H45NO11 and a molecular weight of 547.64 g/mol. Its IUPAC name is 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid
• PubChem CID: 142489245
• Molecular Formula: C26H45NO11
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.30
• IUPAC Name: 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid
• SMILES: COC(=O)CCCCCCCCCCC(=O)NC(COCCC=O)(COCCC(=O)O)COCCC(=O)O
• InChI: InChI=1S/C26H45NO11/c1-35-25(34)12-9-7-5-3-2-4-6-8-11-22(29)27-26(19-36-16-10-15-28,20-37-17-13-23(30)31)21-38-18-14-24(32)33/h15H,2-14,16-21H2,1H3,(H,27,29)(H,30,31)(H,32,33)
• InChIKey: XORNLIFMZNEVNY-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid?

The IUPAC name of 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid (CID 142489245) is 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid.

What is the SMILES notation for 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid?

The canonical SMILES for 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid is COC(=O)CCCCCCCCCCC(=O)NC(COCCC=O)(COCCC(=O)O)COCCC(=O)O.

What is the InChIKey of 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid?

The InChIKey is XORNLIFMZNEVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO11/c1-35-25(34)12-9-7-5-3-2-4-6-8-11-22(29)27-26(19-36-16-10-15-28,20-37-17-13-23(30)31)21-38-18-14-24(32)33/h15H,2-14,16-21H2,1H3,(H,27,29)(H,30,31)(H,32,33).

What are the key properties of 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid?

3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid has a molecular weight of 547.64 g/mol, XLogP of 2.50, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid is sourced from PubChem (CID 142489245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).