ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

C24H42BrNO7 — CID 24728093

About ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate

ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (PubChem CID 24728093) has the molecular formula C24H42BrNO7 and a molecular weight of 536.50 g/mol. Its IUPAC name is ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

Molecular Properties

• Compound Name: ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• PubChem CID: 24728093
• Molecular Formula: C24H42BrNO7
• Molecular Weight: 536.50 g/mol
• Exact Mass: 535.21
• IUPAC Name: ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
• SMILES: CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CBr
• InChI: InChI=1S/C24H42BrNO7/c1-21(2,3)31-18(28)10-13-24(26-17(27)16-25,14-11-19(29)32-22(4,5)6)15-12-20(30)33-23(7,8)9/h10-16H2,1-9H3,(H,26,27)
• InChIKey: UEXJSJCJDOCVBI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The IUPAC name of ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate (CID 24728093) is ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate.

What is the SMILES notation for ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The canonical SMILES for ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)NC(=O)CBr.

What is the InChIKey of ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

The InChIKey is UEXJSJCJDOCVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42BrNO7/c1-21(2,3)31-18(28)10-13-24(26-17(27)16-25,14-11-19(29)32-22(4,5)6)15-12-20(30)33-23(7,8)9/h10-16H2,1-9H3,(H,26,27).

What are the key properties of ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate?

ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate has a molecular weight of 536.50 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate is sourced from PubChem (CID 24728093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).