[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

C21H25NO5 — CID 8736404

IUPAC[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C21H25NO5/c1-5-12-26-17-9-7-16(8-10-17)21(24)27-15(3)20(23)22-18-13-14(2)6-11-19(18)25-4/h6-11,13,15H,5,12H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyPDYBRTGEQSWMPT-HNNXBMFYSA-N
MW371.43 g/mol
LogP3.98
Rot. Bonds8

About [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (PubChem CID 8736404) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
PubChem CID8736404
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2OC)cc1
InChIInChI=1S/C21H25NO5/c1-5-12-26-17-9-7-16(8-10-17)21(24)27-15(3)20(23)22-18-13-14(2)6-11-19(18)25-4/h6-11,13,15H,5,12H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyPDYBRTGEQSWMPT-HNNXBMFYSA-N
XLogP3.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4-butoxybenzoyl)amino]acetate
CID 55419105
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18092226
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954713
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211794
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46630134
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 40812049
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728377

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The IUPAC name of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate (CID 8736404) is [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2OC)cc1.
What is the InChIKey of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
The InChIKey is PDYBRTGEQSWMPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-12-26-17-9-7-16(8-10-17)21(24)27-15(3)20(23)22-18-13-14(2)6-11-19(18)25-4/h6-11,13,15H,5,12H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate?
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate has a molecular weight of 371.43 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate is sourced from PubChem (CID 8736404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).