2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid

C19H25N3O12S — CID 146394023

About 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid

2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid (PubChem CID 146394023) has the molecular formula C19H25N3O12S and a molecular weight of 519.49 g/mol. Its IUPAC name is 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid
• PubChem CID: 146394023
• Molecular Formula: C19H25N3O12S
• Molecular Weight: 519.49 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid
• SMILES: C=CCOC(=O)CCN(C(=O)CCC(=O)NCCS(=O)(=O)O)C(=O)CC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C19H25N3O12S/c1-2-10-33-18(28)7-9-21(14(24)4-3-13(23)20-8-11-35(30,31)32)17(27)12-19(29)34-22-15(25)5-6-16(22)26/h2H,1,3-12H2,(H,20,23)(H,30,31,32)
• InChIKey: WWFICRPRHAAHFJ-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 210.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid (CID 146394023) is 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid is C=CCOC(=O)CCN(C(=O)CCC(=O)NCCS(=O)(=O)O)C(=O)CC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The InChIKey is WWFICRPRHAAHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O12S/c1-2-10-33-18(28)7-9-21(14(24)4-3-13(23)20-8-11-35(30,31)32)17(27)12-19(29)34-22-15(25)5-6-16(22)26/h2H,1,3-12H2,(H,20,23)(H,30,31,32).

What are the key properties of 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid?

2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid has a molecular weight of 519.49 g/mol, XLogP of -1.76, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropanoyl]-(3-oxo-3-prop-2-enoxypropyl)amino]-4-oxobutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 146394023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).