[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate

C20H20N2O3 — CID 7227867

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O3/c1-14(17-6-4-3-5-7-17)12-19(23)25-15(2)20(24)22-18-10-8-16(13-21)9-11-18/h3-11,14-15H,12H2,1-2H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyIJPNGHJRJFNKKR-LSDHHAIUSA-N
MW336.39 g/mol
LogP3.62
Rot. Bonds6

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate (PubChem CID 7227867) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
PubChem CID7227867
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C20H20N2O3/c1-14(17-6-4-3-5-7-17)12-19(23)25-15(2)20(24)22-18-10-8-16(13-21)9-11-18/h3-11,14-15H,12H2,1-2H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyIJPNGHJRJFNKKR-LSDHHAIUSA-N
XLogP3.62
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] (3S)-3-phenylbutanoate
CID 7227844
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-phenylbutanoate
CID 16504393
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842871
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate (CID 7227867) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate is C[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The InChIKey is IJPNGHJRJFNKKR-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14(17-6-4-3-5-7-17)12-19(23)25-15(2)20(24)22-18-10-8-16(13-21)9-11-18/h3-11,14-15H,12H2,1-2H3,(H,22,24)/t14-,15+/m0/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate has a molecular weight of 336.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 7227867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).