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

C20H21Cl2NO3 — CID 7209299

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-13(2)19(15-5-9-17(22)10-6-15)20(25)26-12-18(24)23-11-14-3-7-16(21)8-4-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyXPJHDWHECVZQBX-IBGZPJMESA-N
MW394.30 g/mol
LogP4.59
Rot. Bonds7

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7209299) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7209299
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO3/c1-13(2)19(15-5-9-17(22)10-6-15)20(25)26-12-18(24)23-11-14-3-7-16(21)8-4-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyXPJHDWHECVZQBX-IBGZPJMESA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209221
[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-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209317
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 16591862
[2-(2-chloroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133350
[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
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]azanium
CID 9335490
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2365823

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7209299) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is XPJHDWHECVZQBX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-13(2)19(15-5-9-17(22)10-6-15)20(25)26-12-18(24)23-11-14-3-7-16(21)8-4-14/h3-10,13,19H,11-12H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 394.30 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7209299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).