[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate

C21H22N2O5 — CID 7791157

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
SMILESCCCOc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H22N2O5/c1-3-12-26-18-10-6-7-11-19(18)27-14-20(24)28-15(2)21(25)23-17-9-5-4-8-16(17)13-22/h4-11,15H,3,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyZBTYXMZOPSKYDN-HNNXBMFYSA-N
MW382.42 g/mol
LogP3.30
Rot. Bonds9

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate (PubChem CID 7791157) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
PubChem CID7791157
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
SMILESCCCOc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H22N2O5/c1-3-12-26-18-10-6-7-11-19(18)27-14-20(24)28-15(2)21(25)23-17-9-5-4-8-16(17)13-22/h4-11,15H,3,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyZBTYXMZOPSKYDN-HNNXBMFYSA-N
XLogP3.30
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-chloronaphthalen-1-yl)oxyacetate
CID 8732601
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924441
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 42973290
(2R)-N-(2-cyanophenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7613071
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791131
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 8741274
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 8850905
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9274542

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate (CID 7791157) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate is CCCOc1ccccc1OCC(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate?
The InChIKey is ZBTYXMZOPSKYDN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-12-26-18-10-6-7-11-19(18)27-14-20(24)28-15(2)21(25)23-17-9-5-4-8-16(17)13-22/h4-11,15H,3,12,14H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate has a molecular weight of 382.42 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate is sourced from PubChem (CID 7791157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).