3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid

C21H30N2O15 — CID 169281454

About 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid (PubChem CID 169281454) has the molecular formula C21H30N2O15 and a molecular weight of 550.47 g/mol. Its IUPAC name is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid
• PubChem CID: 169281454
• Molecular Formula: C21H30N2O15
• Molecular Weight: 550.47 g/mol
• Exact Mass: 550.16
• IUPAC Name: 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid
• SMILES: O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)COCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C21H30N2O15/c24-14(9-37-10-20(33)38-23-15(25)1-2-16(23)26)22-21(11-34-6-3-17(27)28,12-35-7-4-18(29)30)13-36-8-5-19(31)32/h1-13H2,(H,22,24)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: KIZFVBFGMXKIRV-UHFFFAOYSA-N
• XLogP: -2.06
• TPSA: 241.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	-2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid?

The IUPAC name of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid (CID 169281454) is 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid.

What is the SMILES notation for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid?

The canonical SMILES for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)COCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid?

The InChIKey is KIZFVBFGMXKIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O15/c24-14(9-37-10-20(33)38-23-15(25)1-2-16(23)26)22-21(11-34-6-3-17(27)28,12-35-7-4-18(29)30)13-36-8-5-19(31)32/h1-13H2,(H,22,24)(H,27,28)(H,29,30)(H,31,32).

What are the key properties of 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid?

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid has a molecular weight of 550.47 g/mol, XLogP of -2.06, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]acetyl]amino]propoxy]propanoic acid is sourced from PubChem (CID 169281454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).