[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate

C21H20N2O4 — CID 8636320

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-14(26-18-11-7-15(13-22)8-12-18)21(25)27-19(16-5-3-2-4-6-16)20(24)23-17-9-10-17/h2-8,11-12,14,17,19H,9-10H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyJNFUFYGMDSXPCX-IFXJQAMLSA-N
MW364.40 g/mol
LogP2.89
Rot. Bonds7

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8636320) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8636320
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1
InChIInChI=1S/C21H20N2O4/c1-14(26-18-11-7-15(13-22)8-12-18)21(25)27-19(16-5-3-2-4-6-16)20(24)23-17-9-10-17/h2-8,11-12,14,17,19H,9-10H2,1H3,(H,23,24)/t14-,19+/m0/s1
InChIKeyJNFUFYGMDSXPCX-IFXJQAMLSA-N
XLogP2.89
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-fluorophenoxy)propanoate
CID 8637077
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8636414
(2R)-2-(4-cyanophenoxy)-N-cyclopropyl-2-(4-fluorophenyl)acetamide
CID 42488371
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 8837824
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487270
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-hydroxy-2-phenylacetate
CID 9414934
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983930
[1-(4-cyanophenyl)-2-(cyclohexylamino)-2-oxoethyl] acetate
CID 648812
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8636320) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is JNFUFYGMDSXPCX-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14(26-18-11-7-15(13-22)8-12-18)21(25)27-19(16-5-3-2-4-6-16)20(24)23-17-9-10-17/h2-8,11-12,14,17,19H,9-10H2,1H3,(H,23,24)/t14-,19+/m0/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 364.40 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8636320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).