[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate

C20H23NO5 — CID 7729395

IUPAC[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C20H23NO5/c1-15(20(23)21-16-10-12-17(24-2)13-11-16)26-19(22)9-6-14-25-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyXCGBDEUYKMINAX-HNNXBMFYSA-N
MW357.41 g/mol
LogP3.42
Rot. Bonds9

About [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate (PubChem CID 7729395) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
PubChem CID7729395
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C20H23NO5/c1-15(20(23)21-16-10-12-17(24-2)13-11-16)26-19(22)9-6-14-25-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyXCGBDEUYKMINAX-HNNXBMFYSA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7185654
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7146984
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46810368
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729394
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147278
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
CID 7147575
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316551

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate (CID 7729395) is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate is COc1ccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The InChIKey is XCGBDEUYKMINAX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-15(20(23)21-16-10-12-17(24-2)13-11-16)26-19(22)9-6-14-25-18-7-4-3-5-8-18/h3-5,7-8,10-13,15H,6,9,14H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate has a molecular weight of 357.41 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate is sourced from PubChem (CID 7729395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).