[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate

C20H23NO5 — CID 9000063

IUPAC[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C20H23NO5/c1-5-25-16-9-7-15(8-10-16)21-19(22)14(3)26-20(23)17-12-13(2)6-11-18(17)24-4/h6-12,14H,5H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyGHBLIDBGRHSFLZ-AWEZNQCLSA-N
MW357.41 g/mol
LogP3.59
Rot. Bonds7

About [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate (PubChem CID 9000063) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
PubChem CID9000063
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
SMILESCCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C)ccc2OC)cc1
InChIInChI=1S/C20H23NO5/c1-5-25-16-9-7-15(8-10-16)21-19(22)14(3)26-20(23)17-12-13(2)6-11-18(17)24-4/h6-12,14H,5H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyGHBLIDBGRHSFLZ-AWEZNQCLSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561093
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000228
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000107
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55417484
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
The IUPAC name of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate (CID 9000063) is [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate.
What is the SMILES notation for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
The canonical SMILES for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate is CCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(C)ccc2OC)cc1.
What is the InChIKey of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
The InChIKey is GHBLIDBGRHSFLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-5-25-16-9-7-15(8-10-16)21-19(22)14(3)26-20(23)17-12-13(2)6-11-18(17)24-4/h6-12,14H,5H2,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate?
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate has a molecular weight of 357.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate is sourced from PubChem (CID 9000063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).