(2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium

C24H30BrN3O5 — CID 11168358

About (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium

(2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium (PubChem CID 11168358) has the molecular formula C24H30BrN3O5 and a molecular weight of 520.42 g/mol. Its IUPAC name is (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium.

Molecular Properties

• Compound Name: (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium
• PubChem CID: 11168358
• Molecular Formula: C24H30BrN3O5
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.14
• IUPAC Name: (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium
• SMILES: CN1C(=O)N(CC[C@@H](Br)C(=O)[O-])C(=O)C1(C)C.[NH3+][C@H](c1ccccc1)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C14H15NO.C10H15BrN2O4/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-10(2)8(16)13(9(17)12(10)3)5-4-6(11)7(14)15/h1-10,13-14,16H,15H2;6H,4-5H2,1-3H3,(H,14,15)/t13-,14+;6-/m11/s1
• InChIKey: CAYNCHJVSUZKSX-SJCVRGQTSA-N
• XLogP: 1.27
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium?

The IUPAC name of (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium (CID 11168358) is (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium.

What is the SMILES notation for (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium?

The canonical SMILES for (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium is CN1C(=O)N(CC[C@@H](Br)C(=O)[O-])C(=O)C1(C)C.[NH3+][C@H](c1ccccc1)[C@@H](O)c1ccccc1.

What is the InChIKey of (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium?

The InChIKey is CAYNCHJVSUZKSX-SJCVRGQTSA-N. The full InChI is InChI=1S/C14H15NO.C10H15BrN2O4/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-10(2)8(16)13(9(17)12(10)3)5-4-6(11)7(14)15/h1-10,13-14,16H,15H2;6H,4-5H2,1-3H3,(H,14,15)/t13-,14+;6-/m11/s1.

What are the key properties of (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium?

(2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium has a molecular weight of 520.42 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-bromo-4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate;[(1R,2S)-2-hydroxy-1,2-diphenylethyl]azanium is sourced from PubChem (CID 11168358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).