[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C21H23ClN2O4 — CID 7133431

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C21H23ClN2O4/c1-13(2)20(15-4-6-16(22)7-5-15)21(27)28-12-19(26)24-18-10-8-17(9-11-18)23-14(3)25/h4-11,13,20H,12H2,1-3H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyYGNNRQJJLVGTGY-FQEVSTJZSA-N
MW402.88 g/mol
LogP4.22
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133431) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133431
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C21H23ClN2O4/c1-13(2)20(15-4-6-16(22)7-5-15)21(27)28-12-19(26)24-18-10-8-17(9-11-18)23-14(3)25/h4-11,13,20H,12H2,1-3H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyYGNNRQJJLVGTGY-FQEVSTJZSA-N
XLogP4.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133361
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133428
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133427
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133203
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[2-(2-chloroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133350
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209299
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133424
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209293
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209317

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133431) is [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(=O)Nc1ccc(NC(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is YGNNRQJJLVGTGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(2)20(15-4-6-16(22)7-5-15)21(27)28-12-19(26)24-18-10-8-17(9-11-18)23-14(3)25/h4-11,13,20H,12H2,1-3H3,(H,23,25)(H,24,26)/t20-/m0/s1.
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 402.88 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).