[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C24H28N2O4 — CID 8856714

IUPAC[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C24H28N2O4/c1-17(22(27)26(24(3,4)5)16-20-9-7-6-8-10-20)30-23(28)18(2)29-21-13-11-19(15-25)12-14-21/h6-14,17-18H,16H2,1-5H3/t17-,18-/m1/s1
InChIKeyCKAAQRGOVUJUMZ-QZTJIDSGSA-N
MW408.50 g/mol
LogP4.08
Rot. Bonds7

About [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8856714) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8856714
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C24H28N2O4/c1-17(22(27)26(24(3,4)5)16-20-9-7-6-8-10-20)30-23(28)18(2)29-21-13-11-19(15-25)12-14-21/h6-14,17-18H,16H2,1-5H3/t17-,18-/m1/s1
InChIKeyCKAAQRGOVUJUMZ-QZTJIDSGSA-N
XLogP4.08
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983913
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984059
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856985
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8636414
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456
(2R)-N'-benzyl-2-(4-cyanophenoxy)-N'-phenylpropanehydrazide
CID 39476448
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976367
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8854988
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636320
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8856714) is [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)C(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is CKAAQRGOVUJUMZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-17(22(27)26(24(3,4)5)16-20-9-7-6-8-10-20)30-23(28)18(2)29-21-13-11-19(15-25)12-14-21/h6-14,17-18H,16H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 408.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8856714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).