[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate

C21H23NO6 — CID 7765594

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C21H23NO6/c1-13(23)16-6-8-17(9-7-16)22-21(25)14(2)28-20(24)12-15-5-10-18(26-3)19(11-15)27-4/h5-11,14H,12H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyIMQXXLPQVCTOKJ-AWEZNQCLSA-N
MW385.42 g/mol
LogP3.02
Rot. Bonds8

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7765594) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7765594
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC
InChIInChI=1S/C21H23NO6/c1-13(23)16-6-8-17(9-7-16)22-21(25)14(2)28-20(24)12-15-5-10-18(26-3)19(11-15)27-4/h5-11,14H,12H2,1-4H3,(H,22,25)/t14-/m0/s1
InChIKeyIMQXXLPQVCTOKJ-AWEZNQCLSA-N
XLogP3.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate with MolForge

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766423
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534348
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667089
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535455
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667288
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706284
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8609563
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459669

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate (CID 7765594) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is IMQXXLPQVCTOKJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13(23)16-6-8-17(9-7-16)22-21(25)14(2)28-20(24)12-15-5-10-18(26-3)19(11-15)27-4/h5-11,14H,12H2,1-4H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 385.42 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7765594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).