[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C20H19N3O5 — CID 8925935

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H19N3O5/c1-14(20(25)23-18-6-4-3-5-16(18)11-21)28-19(24)13-27-22-12-15-7-9-17(26-2)10-8-15/h3-10,12,14H,13H2,1-2H3,(H,23,25)/b22-12-/t14-/m0/s1
InChIKeyZIPJHFPDJTUPHU-ZDXHCBJDSA-N
MW381.39 g/mol
LogP2.49
Rot. Bonds8

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 8925935) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID8925935
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H19N3O5/c1-14(20(25)23-18-6-4-3-5-16(18)11-21)28-19(24)13-27-22-12-15-7-9-17(26-2)10-8-15/h3-10,12,14H,13H2,1-2H3,(H,23,25)/b22-12-/t14-/m0/s1
InChIKeyZIPJHFPDJTUPHU-ZDXHCBJDSA-N
XLogP2.49
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925903
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925672
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3-methoxyphenyl)acetate
CID 8792692
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
N-(2-methoxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetamide
CID 6219592
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952383
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 7791157
phenacyl 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8926169

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 8925935) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N\OCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is ZIPJHFPDJTUPHU-ZDXHCBJDSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-14(20(25)23-18-6-4-3-5-16(18)11-21)28-19(24)13-27-22-12-15-7-9-17(26-2)10-8-15/h3-10,12,14H,13H2,1-2H3,(H,23,25)/b22-12-/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 381.39 g/mol, XLogP of 2.49, 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-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 8925935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).