[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

C22H24N2O4 — CID 7977706

IUPAC[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C22H24N2O4/c1-14-5-8-19(11-15(14)2)16(3)24-21(25)13-27-22(26)17(4)28-20-9-6-18(12-23)7-10-20/h5-11,16-17H,13H2,1-4H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyVXIJTDDAUVGFSE-SJORKVTESA-N
MW380.44 g/mol
LogP3.36
Rot. Bonds7

About [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7977706) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7977706
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCc1ccc([C@@H](C)NC(=O)COC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C22H24N2O4/c1-14-5-8-19(11-15(14)2)16(3)24-21(25)13-27-22(26)17(4)28-20-9-6-18(12-23)7-10-20/h5-11,16-17H,13H2,1-4H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyVXIJTDDAUVGFSE-SJORKVTESA-N
XLogP3.36
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984338
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-(2-methylpropylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983654
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977928
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983854
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8510584
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8510608
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984215
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750488
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678944
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983972

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7977706) is [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is Cc1ccc([C@@H](C)NC(=O)COC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1C.
What is the InChIKey of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is VXIJTDDAUVGFSE-SJORKVTESA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-5-8-19(11-15(14)2)16(3)24-21(25)13-27-22(26)17(4)28-20-9-6-18(12-23)7-10-20/h5-11,16-17H,13H2,1-4H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 380.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7977706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).