[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

C23H22N2O4 — CID 29486179

IUPAC[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H22N2O4/c1-15(26)18-7-5-8-20(14-18)25-23(28)16(2)29-22(27)13-12-19-11-10-17-6-3-4-9-21(17)24-19/h3-11,14,16H,12-13H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyJQKZLJIRQRMRAO-INIZCTEOSA-N
MW390.44 g/mol
LogP3.94
Rot. Bonds7

About [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (PubChem CID 29486179) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
PubChem CID29486179
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCc2ccc3ccccc3n2)c1
InChIInChI=1S/C23H22N2O4/c1-15(26)18-7-5-8-20(14-18)25-23(28)16(2)29-22(27)13-12-19-11-10-17-6-3-4-9-21(17)24-19/h3-11,14,16H,12-13H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyJQKZLJIRQRMRAO-INIZCTEOSA-N
XLogP3.94
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate with MolForge

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811721
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 55367803
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895836
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 46790161
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pentanoate
CID 7790319
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylacetate
CID 7828500
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 7524359
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811609
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate
CID 46811541
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 46814821

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The IUPAC name of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate (CID 29486179) is [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate.
What is the SMILES notation for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The canonical SMILES for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)CCc2ccc3ccccc3n2)c1.
What is the InChIKey of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
The InChIKey is JQKZLJIRQRMRAO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15(26)18-7-5-8-20(14-18)25-23(28)16(2)29-22(27)13-12-19-11-10-17-6-3-4-9-21(17)24-19/h3-11,14,16H,12-13H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate?
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate has a molecular weight of 390.44 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylpropanoate is sourced from PubChem (CID 29486179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).