[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate

C24H23NO4 — CID 7653379

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2COc2ccccc2)c1
InChIInChI=1S/C24H23NO4/c1-17-9-8-11-20(15-17)25-23(26)18(2)29-24(27)22-14-7-6-10-19(22)16-28-21-12-4-3-5-13-21/h3-15,18H,16H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyITIWHCHGIJMLFX-SFHVURJKSA-N
MW389.45 g/mol
LogP4.76
Rot. Bonds7

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate (PubChem CID 7653379) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
PubChem CID7653379
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2COc2ccccc2)c1
InChIInChI=1S/C24H23NO4/c1-17-9-8-11-20(15-17)25-23(26)18(2)29-24(27)22-14-7-6-10-19(22)16-28-21-12-4-3-5-13-21/h3-15,18H,16H2,1-2H3,(H,25,26)/t18-/m0/s1
InChIKeyITIWHCHGIJMLFX-SFHVURJKSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7508657
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653346
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate
CID 7653349
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7796082
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23971966
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2-phenoxyethoxy)benzoate
CID 8921710
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8732038
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate (CID 7653379) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2COc2ccccc2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
The InChIKey is ITIWHCHGIJMLFX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23NO4/c1-17-9-8-11-20(15-17)25-23(26)18(2)29-24(27)22-14-7-6-10-19(22)16-28-21-12-4-3-5-13-21/h3-15,18H,16H2,1-2H3,(H,25,26)/t18-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate has a molecular weight of 389.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(phenoxymethyl)benzoate is sourced from PubChem (CID 7653379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).