[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

C21H25NO5 — CID 8954499

IUPAC[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5/c1-14(27-20(24)21(2,3)15-9-7-6-8-10-15)19(23)22-16-11-12-17(25-4)18(13-16)26-5/h6-14H,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyJNJVGODKBZJAJT-CQSZACIVSA-N
MW371.43 g/mol
LogP3.55
Rot. Bonds7

About [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (PubChem CID 8954499) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
PubChem CID8954499
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5/c1-14(27-20(24)21(2,3)15-9-7-6-8-10-15)19(23)22-16-11-12-17(25-4)18(13-16)26-5/h6-14H,1-5H3,(H,22,23)/t14-/m1/s1
InChIKeyJNJVGODKBZJAJT-CQSZACIVSA-N
XLogP3.55
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954507
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8736269
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954536
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003079
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003082
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648960
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 46624841
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310675
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384515
3-amino-N-(3,4-dimethoxyphenyl)-2-methyl-3-phenylpropanamide
CID 119673644
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954401

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (CID 8954499) is [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)cc1OC.
What is the InChIKey of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The InChIKey is JNJVGODKBZJAJT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(27-20(24)21(2,3)15-9-7-6-8-10-15)19(23)22-16-11-12-17(25-4)18(13-16)26-5/h6-14H,1-5H3,(H,22,23)/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate has a molecular weight of 371.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8954499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).