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

C21H23Cl2NO3 — CID 7209221

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO3/c1-14(2)20(16-5-9-18(23)10-6-16)21(26)27-13-19(25)24-12-11-15-3-7-17(22)8-4-15/h3-10,14,20H,11-13H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyYPNDXVZPLPCKSU-FQEVSTJZSA-N
MW408.33 g/mol
LogP4.64
Rot. Bonds8

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

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7209221) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7209221
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H23Cl2NO3/c1-14(2)20(16-5-9-18(23)10-6-16)21(26)27-13-19(25)24-12-11-15-3-7-17(22)8-4-15/h3-10,14,20H,11-13H2,1-2H3,(H,24,25)/t20-/m0/s1
InChIKeyYPNDXVZPLPCKSU-FQEVSTJZSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209299
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 16591862
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133203
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209242
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867295
[(1R)-1-(4-chlorophenyl)ethyl]-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]azanium
CID 9336451
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596919
[2-(2-chloroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133350
N-[2-(4-chlorophenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 18293065
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
N-[2-(4-chlorophenyl)ethyl]-2-(4-propan-2-ylanilino)acetamide
CID 109002953

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7209221) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is YPNDXVZPLPCKSU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-14(2)20(16-5-9-18(23)10-6-16)21(26)27-13-19(25)24-12-11-15-3-7-17(22)8-4-15/h3-10,14,20H,11-13H2,1-2H3,(H,24,25)/t20-/m0/s1.
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 408.33 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7209221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).