[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

C15H18N2O4 — CID 7983615

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O4/c1-10(2)17-14(18)9-20-15(19)11(3)21-13-6-4-12(8-16)5-7-13/h4-7,10-11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeySDJVSXXTKQBAKC-NSHDSACASA-N
MW290.32 g/mol
LogP1.39
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983615) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7983615
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C15H18N2O4/c1-10(2)17-14(18)9-20-15(19)11(3)21-13-6-4-12(8-16)5-7-13/h4-7,10-11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeySDJVSXXTKQBAKC-NSHDSACASA-N
XLogP1.39
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984338
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977706
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977928
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984743
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983637
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7983615) is [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate is CC(C)NC(=O)COC(=O)[C@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is SDJVSXXTKQBAKC-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(2)17-14(18)9-20-15(19)11(3)21-13-6-4-12(8-16)5-7-13/h4-7,10-11H,9H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 290.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).