[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

C21H20N2O5 — CID 7977782

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H20N2O5/c1-13(24)17-5-4-6-18(11-17)23-20(25)14(2)28-21(26)15(3)27-19-9-7-16(12-22)8-10-19/h4-11,14-15H,1-3H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyKWQVBMRXXULTOZ-CABCVRRESA-N
MW380.40 g/mol
LogP3.10
Rot. Bonds7

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7977782) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7977782
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H20N2O5/c1-13(24)17-5-4-6-18(11-17)23-20(25)14(2)28-21(26)15(3)27-19-9-7-16(12-22)8-10-19/h4-11,14-15H,1-3H3,(H,23,25)/t14-,15+/m1/s1
InChIKeyKWQVBMRXXULTOZ-CABCVRRESA-N
XLogP3.10
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7977779
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7977765
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8864581
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984052
2-(4-acetylphenoxy)-N-(3-cyanophenyl)propanamide
CID 17450699
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855250
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983859
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7977782) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is KWQVBMRXXULTOZ-CABCVRRESA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13(24)17-5-4-6-18(11-17)23-20(25)14(2)28-21(26)15(3)27-19-9-7-16(12-22)8-10-19/h4-11,14-15H,1-3H3,(H,23,25)/t14-,15+/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 380.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7977782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).