[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

C19H18BrNO4 — CID 7132411

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H18BrNO4/c1-13(19(24)21-16-5-3-2-4-6-16)25-18(23)12-11-17(22)14-7-9-15(20)10-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyCKDPIRUAYPYEAJ-ZDUSSCGKSA-N
MW404.26 g/mol
LogP3.98
Rot. Bonds7

About [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate

[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 7132411) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID7132411
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1
InChIInChI=1S/C19H18BrNO4/c1-13(19(24)21-16-5-3-2-4-6-16)25-18(23)12-11-17(22)14-7-9-15(20)10-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)/t13-/m0/s1
InChIKeyCKDPIRUAYPYEAJ-ZDUSSCGKSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521332
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306348
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306428
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750903
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2458958
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764174
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951655
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967628
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 16609295

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate (CID 7132411) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is C[C@H](OC(=O)CCC(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is CKDPIRUAYPYEAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-13(19(24)21-16-5-3-2-4-6-16)25-18(23)12-11-17(22)14-7-9-15(20)10-8-14/h2-10,13H,11-12H2,1H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 404.26 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 7132411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).