[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H24N2O6 — CID 8520707

IUPAC[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H24N2O6/c1-14(25)15-7-5-9-17(11-15)23-19(26)13-29-20(27)16-8-6-10-18(12-16)24-21(28)30-22(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyVYYBGXXFJYORPV-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.03
Rot. Bonds6

About [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8520707) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8520707
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCC(=O)c1cccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C22H24N2O6/c1-14(25)15-7-5-9-17(11-15)23-19(26)13-29-20(27)16-8-6-10-18(12-16)24-21(28)30-22(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyVYYBGXXFJYORPV-UHFFFAOYSA-N
XLogP4.03
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803985
[2-(3-chloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520717
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27803967
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520728
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804161
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521030
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520885
[2-(4-acetamidophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520958
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529157

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8520707) is [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(=O)c1cccc(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is VYYBGXXFJYORPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14(25)15-7-5-9-17(11-15)23-19(26)13-29-20(27)16-8-6-10-18(12-16)24-21(28)30-22(2,3)4/h5-12H,13H2,1-4H3,(H,23,26)(H,24,28).
What are the key properties of [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 412.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetylanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8520707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).