[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C20H26N2O3 — CID 8739504

IUPAC[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H26N2O3/c1-13(2)16-9-7-15(8-10-16)11-17(12-21)19(24)25-14(3)18(23)22-20(4,5)6/h7-11,13-14H,1-6H3,(H,22,23)/b17-11+/t14-/m1/s1
InChIKeyLBJOZOCXSOJQEY-SWEABUAFSA-N
MW342.44 g/mol
LogP3.56
Rot. Bonds5

About [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 8739504) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID8739504
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C20H26N2O3/c1-13(2)16-9-7-15(8-10-16)11-17(12-21)19(24)25-14(3)18(23)22-20(4,5)6/h7-11,13-14H,1-6H3,(H,22,23)/b17-11+/t14-/m1/s1
InChIKeyLBJOZOCXSOJQEY-SWEABUAFSA-N
XLogP3.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate 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

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739533
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880488
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880362
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739486
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 8739504) is [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C(\C#N)C(=O)O[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is LBJOZOCXSOJQEY-SWEABUAFSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-13(2)16-9-7-15(8-10-16)11-17(12-21)19(24)25-14(3)18(23)22-20(4,5)6/h7-11,13-14H,1-6H3,(H,22,23)/b17-11+/t14-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 342.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 8739504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).