[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate

C15H18N2O3 — CID 7265779

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)OCC(=O)NCCC#N)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-12(13-6-3-2-4-7-13)10-15(19)20-11-14(18)17-9-5-8-16/h2-4,6-7,12H,5,9-11H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyMBSGWRKNGMXDPX-GFCCVEGCSA-N
MW274.32 g/mol
LogP1.75
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate

[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate (PubChem CID 7265779) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
PubChem CID7265779
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)OCC(=O)NCCC#N)c1ccccc1
InChIInChI=1S/C15H18N2O3/c1-12(13-6-3-2-4-7-13)10-15(19)20-11-14(18)17-9-5-8-16/h2-4,6-7,12H,5,9-11H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyMBSGWRKNGMXDPX-GFCCVEGCSA-N
XLogP1.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925466
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7227476
2-[4-[(1R)-1-aminoethyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 78933215
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228166
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(4-butan-2-ylphenyl)quinoline-4-carboxylate
CID 42984721
[2-(2-cyanoethylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616820
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266159
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700
N-(2-cyanoethyl)-2-hydroxy-2-phenylacetamide
CID 107168333

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate (CID 7265779) is [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate is C[C@H](CC(=O)OCC(=O)NCCC#N)c1ccccc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The InChIKey is MBSGWRKNGMXDPX-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-12(13-6-3-2-4-7-13)10-15(19)20-11-14(18)17-9-5-8-16/h2-4,6-7,12H,5,9-11H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate?
[2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate has a molecular weight of 274.32 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7265779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).