[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

C21H23N3O6 — CID 8925672

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H23N3O6/c1-14(21(27)24-18-8-6-17(7-9-18)23-15(2)25)30-20(26)13-29-22-12-16-4-10-19(28-3)11-5-16/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,27)/b22-12-/t14-/m1/s1
InChIKeyLPOOKJRBBYFTKT-JCRYTKJOSA-N
MW413.43 g/mol
LogP2.57
Rot. Bonds9

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (PubChem CID 8925672) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
PubChem CID8925672
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
SMILESCOc1ccc(/C=N\OCC(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H23N3O6/c1-14(21(27)24-18-8-6-17(7-9-18)23-15(2)25)30-20(26)13-29-22-12-16-4-10-19(28-3)11-5-16/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,27)/b22-12-/t14-/m1/s1
InChIKeyLPOOKJRBBYFTKT-JCRYTKJOSA-N
XLogP2.57
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
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'}

Analyze [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate with MolForge

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925903
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 8925935
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9060989
2-[(4-acetamidophenyl)methylideneamino]oxyacetic acid
CID 77013496
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548776
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733496
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-naphthalen-2-yloxyacetate
CID 8821299
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-N',N'-dimethylacetohydrazide
CID 9163888
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] propanoate
CID 7851109
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 7844674
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42975643

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate (CID 8925672) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is COc1ccc(/C=N\OCC(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
The InChIKey is LPOOKJRBBYFTKT-JCRYTKJOSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-14(21(27)24-18-8-6-17(7-9-18)23-15(2)25)30-20(26)13-29-22-12-16-4-10-19(28-3)11-5-16/h4-12,14H,13H2,1-3H3,(H,23,25)(H,24,27)/b22-12-/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate has a molecular weight of 413.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetate is sourced from PubChem (CID 8925672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).