[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate

C16H20N2O3 — CID 7848231

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
SMILESCC(C)CCC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-11(2)4-9-15(19)21-12(3)16(20)18-14-7-5-13(10-17)6-8-14/h5-8,11-12H,4,9H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyFHLOHHHNMSKIFC-LBPRGKRZSA-N
MW288.35 g/mol
LogP2.86
Rot. Bonds6

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate (PubChem CID 7848231) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
PubChem CID7848231
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
SMILESCC(C)CCC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C16H20N2O3/c1-11(2)4-9-15(19)21-12(3)16(20)18-14-7-5-13(10-17)6-8-14/h5-8,11-12H,4,9H2,1-3H3,(H,18,20)/t12-/m0/s1
InChIKeyFHLOHHHNMSKIFC-LBPRGKRZSA-N
XLogP2.86
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553222
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827276
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-tert-butylphenoxy)propanoate
CID 7855990
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855692
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654696
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenoxy)propanoate
CID 7856644
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate (CID 7848231) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate is CC(C)CCC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
The InChIKey is FHLOHHHNMSKIFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)4-9-15(19)21-12(3)16(20)18-14-7-5-13(10-17)6-8-14/h5-8,11-12H,4,9H2,1-3H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate has a molecular weight of 288.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate is sourced from PubChem (CID 7848231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).