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

C21H23NO5 — CID 7185654

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c1-15(23)17-10-12-18(13-11-17)22-21(25)16(2)27-20(24)9-6-14-26-19-7-4-3-5-8-19/h3-5,7-8,10-13,16H,6,9,14H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyVLNVOJKXKZXFOD-INIZCTEOSA-N
MW369.42 g/mol
LogP3.62
Rot. Bonds9

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

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate (PubChem CID 7185654) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
PubChem CID7185654
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccccc2)cc1
InChIInChI=1S/C21H23NO5/c1-15(23)17-10-12-18(13-11-17)22-21(25)16(2)27-20(24)9-6-14-26-19-7-4-3-5-8-19/h3-5,7-8,10-13,16H,6,9,14H2,1-2H3,(H,22,25)/t16-/m0/s1
InChIKeyVLNVOJKXKZXFOD-INIZCTEOSA-N
XLogP3.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.62
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

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 7729395
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46810368
[(2S)-1-anilino-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139840
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316402
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46514008
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147732
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139859
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(4-methylphenoxy)butanoate
CID 7147708
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(phenylcarbamoylamino)propanoate
CID 7805323
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196372
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(4-tert-butylphenoxy)butanoate
CID 7147575
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate
CID 7196348

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate (CID 7185654) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)CCCOc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
The InChIKey is VLNVOJKXKZXFOD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(23)17-10-12-18(13-11-17)22-21(25)16(2)27-20(24)9-6-14-26-19-7-4-3-5-8-19/h3-5,7-8,10-13,16H,6,9,14H2,1-2H3,(H,22,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate has a molecular weight of 369.42 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-phenoxybutanoate is sourced from PubChem (CID 7185654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).