[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate

C19H25N3O4 — CID 7827758

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)15-7-5-14(6-8-15)18(25)22-12-9-17(24)26-13-16(23)21-11-4-10-20/h5-8H,4,9,11-13H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyWGGNRRJFRBUEDZ-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.68
Rot. Bonds8

About [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate

[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate (PubChem CID 7827758) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
PubChem CID7827758
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)OCC(=O)NCCC#N)cc1
InChIInChI=1S/C19H25N3O4/c1-19(2,3)15-7-5-14(6-8-15)18(25)22-12-9-17(24)26-13-16(23)21-11-4-10-20/h5-8H,4,9,11-13H2,1-3H3,(H,21,23)(H,22,25)
InChIKeyWGGNRRJFRBUEDZ-UHFFFAOYSA-N
XLogP1.68
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate 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

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 29459999
(3-cyano-4-imino-2-oxopentyl) 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827771
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827795
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849
3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 30823960
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30029948
cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854521
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 7147727
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 24671340
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920532
4-tert-butyl-N-[3-(3-methoxypropylamino)-3-oxopropyl]benzamide
CID 4062495

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate (CID 7827758) is [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate is CC(C)(C)c1ccc(C(=O)NCCC(=O)OCC(=O)NCCC#N)cc1.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
The InChIKey is WGGNRRJFRBUEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)15-7-5-14(6-8-15)18(25)22-12-9-17(24)26-13-16(23)21-11-4-10-20/h5-8H,4,9,11-13H2,1-3H3,(H,21,23)(H,22,25).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate has a molecular weight of 359.43 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate is sourced from PubChem (CID 7827758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).