[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

C20H22N2O6 — CID 2099281

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C20H22N2O6/c1-12(19(24)22-16-8-6-15(7-9-16)21-13(2)23)28-20(25)14-5-10-17(26-3)18(11-14)27-4/h5-12H,1-4H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyMVNHZRSKGZVHQU-LBPRGKRZSA-N
MW386.40 g/mol
LogP2.85
Rot. Bonds7

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (PubChem CID 2099281) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
PubChem CID2099281
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C20H22N2O6/c1-12(19(24)22-16-8-6-15(7-9-16)21-13(2)23)28-20(25)14-5-10-17(26-3)18(11-14)27-4/h5-12H,1-4H3,(H,21,23)(H,22,24)/t12-/m0/s1
InChIKeyMVNHZRSKGZVHQU-LBPRGKRZSA-N
XLogP2.85
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7261645
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991598
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate (CID 2099281) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
The InChIKey is MVNHZRSKGZVHQU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12(19(24)22-16-8-6-15(7-9-16)21-13(2)23)28-20(25)14-5-10-17(26-3)18(11-14)27-4/h5-12H,1-4H3,(H,21,23)(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate has a molecular weight of 386.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2099281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).