3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid

C22H20N2O11 — CID 123229059

IUPAC3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid
SMILESCC(=NOC(=O)CC(=O)O)c1ccc(OOOc2ccc(C(C)=NOC(=O)CC(=O)O)cc2)cc1
InChIInChI=1S/C22H20N2O11/c1-13(23-31-21(29)11-19(25)26)15-3-7-17(8-4-15)33-35-34-18-9-5-16(6-10-18)14(2)24-32-22(30)12-20(27)28/h3-10H,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCLLFBPMQAFNITH-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.47
Rot. Bonds12

About 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid

3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid (PubChem CID 123229059) has the molecular formula C22H20N2O11 and a molecular weight of 488.41 g/mol. Its IUPAC name is 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid
PubChem CID123229059
Molecular FormulaC22H20N2O11
Molecular Weight488.41 g/mol
Exact Mass488.11
IUPAC Name3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid
SMILESCC(=NOC(=O)CC(=O)O)c1ccc(OOOc2ccc(C(C)=NOC(=O)CC(=O)O)cc2)cc1
InChIInChI=1S/C22H20N2O11/c1-13(23-31-21(29)11-19(25)26)15-3-7-17(8-4-15)33-35-34-18-9-5-16(6-10-18)14(2)24-32-22(30)12-20(27)28/h3-10H,11-12H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyCLLFBPMQAFNITH-UHFFFAOYSA-N
XLogP2.47
TPSA179.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-[amino-(4-propan-2-yloxyphenyl)methylidene]amino]oxy-3-oxopropanoic acid;ethane
CID 144516272
[(Z)-1-(4-methylphenyl)ethylideneamino] 2-phenoxyacetate
CID 5398505
[(E)-1-phenylethylideneamino] 2-(4-chlorophenoxy)acetate
CID 6149846
[(E)-1-phenylethylideneamino] acetate
CID 5392489
[(E)-1-naphthalen-2-ylethylideneamino] 2-phenylacetate
CID 88860851
4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
[(E)-1-phenylethylideneamino] N-ethylcarbamate
CID 121217910
[4-[(E)-C-methyl-N-[6-[[(E)-1-[4-(2-methylprop-2-enoyloxy)phenyl]ethylideneamino]oxycarbonylamino]hexylcarbamoyloxy]carbonimidoyl]phenyl] 2-methylprop-2-enoate
CID 177408604
ethane;[(Z)-1-phenylethylideneamino] N-methylcarbamate
CID 172950425
(1-phenylethylideneamino) naphthalene-2-carboxylate
CID 76708666
[(Z)-1-[4-(aminomethyl)phenyl]ethylideneamino] butyl carbonate
CID 142232293
2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyacetic acid
CID 58663104

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid (CID 123229059) is 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid is CC(=NOC(=O)CC(=O)O)c1ccc(OOOc2ccc(C(C)=NOC(=O)CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid?
The InChIKey is CLLFBPMQAFNITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O11/c1-13(23-31-21(29)11-19(25)26)15-3-7-17(8-4-15)33-35-34-18-9-5-16(6-10-18)14(2)24-32-22(30)12-20(27)28/h3-10H,11-12H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid?
3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid has a molecular weight of 488.41 g/mol, XLogP of 2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[4-[N-(2-carboxyacetyl)oxy-C-methylcarbonimidoyl]phenoxy]peroxyphenyl]ethylideneamino]oxy-3-oxopropanoic acid is sourced from PubChem (CID 123229059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).