[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

C22H24N2O4 — CID 7983859

IUPAC[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-14(2)18-7-9-19(10-8-18)24-21(25)15(3)28-22(26)16(4)27-20-11-5-17(13-23)6-12-20/h5-12,14-16H,1-4H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyQIBHLLCQPBQUAW-HOTGVXAUSA-N
MW380.44 g/mol
LogP4.02
Rot. Bonds7

About [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7983859) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7983859
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-14(2)18-7-9-19(10-8-18)24-21(25)15(3)28-22(26)16(4)27-20-11-5-17(13-23)6-12-20/h5-12,14-16H,1-4H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyQIBHLLCQPBQUAW-HOTGVXAUSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate with MolForge

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Related Compounds

[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856600
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855281
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977782
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977779
1-[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8680381
(2S)-N-(4-bromophenyl)-2-(4-cyanophenoxy)propanamide
CID 7503268

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7983859) is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is QIBHLLCQPBQUAW-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)18-7-9-19(10-8-18)24-21(25)15(3)28-22(26)16(4)27-20-11-5-17(13-23)6-12-20/h5-12,14-16H,1-4H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 380.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7983859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).