[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C17H20N4O5 — CID 2548621

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C17H20N4O5/c1-17(2,3)21-16(25)20-14(23)10-26-15(24)11-4-6-12(7-5-11)19-13(22)8-9-18/h4-7H,8,10H2,1-3H3,(H,19,22)(H2,20,21,23,25)
InChIKeyAAMZDOXFQNSNBJ-UHFFFAOYSA-N
MW360.37 g/mol
LogP1.32
Rot. Bonds5

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2548621) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2548621
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C17H20N4O5/c1-17(2,3)21-16(25)20-14(23)10-26-15(24)11-4-6-12(7-5-11)19-13(22)8-9-18/h4-7H,8,10H2,1-3H3,(H,19,22)(H2,20,21,23,25)
InChIKeyAAMZDOXFQNSNBJ-UHFFFAOYSA-N
XLogP1.32
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8902545
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 41249140
[2-(2-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2417901
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662901
2-hydroxyethyl 4-[(2-cyanoacetyl)amino]benzoate
CID 32697295
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2548621) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is AAMZDOXFQNSNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-17(2,3)21-16(25)20-14(23)10-26-15(24)11-4-6-12(7-5-11)19-13(22)8-9-18/h4-7H,8,10H2,1-3H3,(H,19,22)(H2,20,21,23,25).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 360.37 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2548621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).