[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

C21H22N2O4 — CID 9487236

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O4/c1-15(18-7-5-4-6-8-18)23(3)20(24)14-26-21(25)16(2)27-19-11-9-17(13-22)10-12-19/h4-12,15-16H,14H2,1-3H3/t15-,16-/m1/s1
InChIKeyLEBZVWWARIHQED-HZPDHXFCSA-N
MW366.42 g/mol
LogP3.09
Rot. Bonds7

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 9487236) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID9487236
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](c1ccccc1)N(C)C(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1
InChIInChI=1S/C21H22N2O4/c1-15(18-7-5-4-6-8-18)23(3)20(24)14-26-21(25)16(2)27-19-11-9-17(13-22)10-12-19/h4-12,15-16H,14H2,1-3H3/t15-,16-/m1/s1
InChIKeyLEBZVWWARIHQED-HZPDHXFCSA-N
XLogP3.09
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984059
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8636414
[(E)-3-phenylprop-2-enyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983981
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 47003917
[2-(2-fluorophenyl)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 40617317
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-oxo-2-(4-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977850

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate (CID 9487236) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@H](c1ccccc1)N(C)C(=O)COC(=O)[C@@H](C)Oc1ccc(C#N)cc1.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is LEBZVWWARIHQED-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(18-7-5-4-6-8-18)23(3)20(24)14-26-21(25)16(2)27-19-11-9-17(13-22)10-12-19/h4-12,15-16H,14H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 366.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 9487236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).