[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C22H25NO6 — CID 8735394

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H25NO6/c1-13-6-8-18(14(2)10-13)23-22(26)16(4)29-21(25)12-28-19-9-7-17(15(3)24)11-20(19)27-5/h6-11,16H,12H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyXPXMZLWIHFWZPI-INIZCTEOSA-N
MW399.44 g/mol
LogP3.46
Rot. Bonds8

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 8735394) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID8735394
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C22H25NO6/c1-13-6-8-18(14(2)10-13)23-22(26)16(4)29-21(25)12-28-19-9-7-17(15(3)24)11-20(19)27-5/h6-11,16H,12H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyXPXMZLWIHFWZPI-INIZCTEOSA-N
XLogP3.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885278
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526101
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526094
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735384
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735445
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539408
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885650
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885540
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 46630104
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886114
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420482

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 8735394) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is XPXMZLWIHFWZPI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25NO6/c1-13-6-8-18(14(2)10-13)23-22(26)16(4)29-21(25)12-28-19-9-7-17(15(3)24)11-20(19)27-5/h6-11,16H,12H2,1-5H3,(H,23,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 399.44 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 8735394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).