[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

C21H22N2O6 — CID 8013723

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C21H22N2O6/c1-13(21(25)23-16-8-6-5-7-15(16)12-22)29-19(24)11-14-9-17(26-2)20(28-4)18(10-14)27-3/h5-10,13H,11H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyOLRSNPFEPMMHQX-ZDUSSCGKSA-N
MW398.42 g/mol
LogP2.70
Rot. Bonds8

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 8013723) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID8013723
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc(OC)c1OC
InChIInChI=1S/C21H22N2O6/c1-13(21(25)23-16-8-6-5-7-15(16)12-22)29-19(24)11-14-9-17(26-2)20(28-4)18(10-14)27-3/h5-10,13H,11H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyOLRSNPFEPMMHQX-ZDUSSCGKSA-N
XLogP2.70
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 8792692
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 4831116
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706284
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968883
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706498
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789753

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 8013723) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is OLRSNPFEPMMHQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(21(25)23-16-8-6-5-7-15(16)12-22)29-19(24)11-14-9-17(26-2)20(28-4)18(10-14)27-3/h5-10,13H,11H2,1-4H3,(H,23,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 398.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 8013723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).