[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H23N3O4 — CID 4671706

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C22H23N3O4/c1-16(7-8-17-5-3-2-4-6-17)24-21(27)15-29-22(28)18-9-11-19(12-10-18)25-20(26)13-14-23/h2-6,9-12,16H,7-8,13,15H2,1H3,(H,24,27)(H,25,26)
InChIKeyBCPYTCAXSRUNCD-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.83
Rot. Bonds9

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 4671706) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID4671706
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C22H23N3O4/c1-16(7-8-17-5-3-2-4-6-17)24-21(27)15-29-22(28)18-9-11-19(12-10-18)25-20(26)13-14-23/h2-6,9-12,16H,7-8,13,15H2,1H3,(H,24,27)(H,25,26)
InChIKeyBCPYTCAXSRUNCD-UHFFFAOYSA-N
XLogP2.83
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 4671706) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is BCPYTCAXSRUNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-16(7-8-17-5-3-2-4-6-17)24-21(27)15-29-22(28)18-9-11-19(12-10-18)25-20(26)13-14-23/h2-6,9-12,16H,7-8,13,15H2,1H3,(H,24,27)(H,25,26).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 4671706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).