[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate

C20H21BrN2O4 — CID 2099088

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O4/c1-13(2)16-5-3-4-6-17(16)23-18(24)12-27-19(25)11-22-20(26)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyNVXLPPBVZLREQR-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.48
Rot. Bonds7

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 2099088) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID2099088
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrN2O4/c1-13(2)16-5-3-4-6-17(16)23-18(24)12-27-19(25)11-22-20(26)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyNVXLPPBVZLREQR-UHFFFAOYSA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 2099088) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate is CC(C)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is NVXLPPBVZLREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-13(2)16-5-3-4-6-17(16)23-18(24)12-27-19(25)11-22-20(26)14-7-9-15(21)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 433.30 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 2099088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).