[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H25NO6 — CID 8521071

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H25NO6/c1-14(19(24)15-9-11-18(27-5)12-10-15)28-20(25)16-7-6-8-17(13-16)23-21(26)29-22(2,3)4/h6-14H,1-5H3,(H,23,26)/t14-/m1/s1
InChIKeyCXUJWUIJAGEZSN-CQSZACIVSA-N
MW399.44 g/mol
LogP4.47
Rot. Bonds6

About [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8521071) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8521071
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C22H25NO6/c1-14(19(24)15-9-11-18(27-5)12-10-15)28-20(25)16-7-6-8-17(13-16)23-21(26)29-22(2,3)4/h6-14H,1-5H3,(H,23,26)/t14-/m1/s1
InChIKeyCXUJWUIJAGEZSN-CQSZACIVSA-N
XLogP4.47
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520999
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804147
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521037
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55385903
tert-butyl N-[3-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]carbamate
CID 8935828
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521044

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8521071) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is COc1ccc(C(=O)[C@@H](C)OC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is CXUJWUIJAGEZSN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(19(24)15-9-11-18(27-5)12-10-15)28-20(25)16-7-6-8-17(13-16)23-21(26)29-22(2,3)4/h6-14H,1-5H3,(H,23,26)/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 399.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8521071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).