[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

C23H23NO6 — CID 9003079

IUPAC[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OC)c3ccccc23)cc1OC
InChIInChI=1S/C23H23NO6/c1-14(22(25)24-15-9-11-20(28-3)21(13-15)29-4)30-23(26)18-10-12-19(27-2)17-8-6-5-7-16(17)18/h5-14H,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeySKZKLQQQLHYLQL-AWEZNQCLSA-N
MW409.44 g/mol
LogP4.05
Rot. Bonds7

About [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate

[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (PubChem CID 9003079) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
PubChem CID9003079
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OC)c3ccccc23)cc1OC
InChIInChI=1S/C23H23NO6/c1-14(22(25)24-15-9-11-20(28-3)21(13-15)29-4)30-23(26)18-10-12-19(27-2)17-8-6-5-7-16(17)18/h5-14H,1-4H3,(H,24,25)/t14-/m0/s1
InChIKeySKZKLQQQLHYLQL-AWEZNQCLSA-N
XLogP4.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003082
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596984
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597104
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8597103
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 46619770
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9002983
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 41470143
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648960
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The IUPAC name of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate (CID 9003079) is [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OC)c3ccccc23)cc1OC.
What is the InChIKey of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
The InChIKey is SKZKLQQQLHYLQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(22(25)24-15-9-11-20(28-3)21(13-15)29-4)30-23(26)18-10-12-19(27-2)17-8-6-5-7-16(17)18/h5-14H,1-4H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate?
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate is sourced from PubChem (CID 9003079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).