3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine

C18H33NO11 — CID 156637660

About 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine

3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine (PubChem CID 156637660) has the molecular formula C18H33NO11 and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine.

Molecular Properties

• Compound Name: 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine
• PubChem CID: 156637660
• Molecular Formula: C18H33NO11
• Molecular Weight: 439.46 g/mol
• Exact Mass: 439.21
• IUPAC Name: 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine
• SMILES: CN.O=CCCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O
• InChI: InChI=1S/C17H28O11.CH5N/c18-5-1-6-25-10-17(11-26-7-2-14(19)20,12-27-8-3-15(21)22)13-28-9-4-16(23)24;1-2/h5H,1-4,6-13H2,(H,19,20)(H,21,22)(H,23,24);2H2,1H3
• InChIKey: YWIHWQPNHUNDRW-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.46
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	4
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-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine?

The IUPAC name of 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine (CID 156637660) is 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine.

What is the SMILES notation for 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine?

The canonical SMILES for 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine is CN.O=CCCOCC(COCCC(=O)O)(COCCC(=O)O)COCCC(=O)O.

What is the InChIKey of 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine?

The InChIKey is YWIHWQPNHUNDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O11.CH5N/c18-5-1-6-25-10-17(11-26-7-2-14(19)20,12-27-8-3-15(21)22)13-28-9-4-16(23)24;1-2/h5H,1-4,6-13H2,(H,19,20)(H,21,22)(H,23,24);2H2,1H3.

What are the key properties of 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine?

3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine has a molecular weight of 439.46 g/mol, XLogP of -0.37, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-bis(2-carboxyethoxymethyl)-3-(3-oxopropoxy)propoxy]propanoic acid;methanamine is sourced from PubChem (CID 156637660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).