2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid

C21H24N2O10 — CID 59935966

IUPAC2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COO)c(CONCCCNC(=O)c2cc(COO)ccc2C(=O)O)c1
InChIInChI=1S/C21H24N2O10/c24-19(18-8-13(10-32-29)2-5-17(18)21(27)28)22-6-1-7-23-31-11-16-9-14(20(25)26)3-4-15(16)12-33-30/h2-5,8-9,23,29-30H,1,6-7,10-12H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyWVMBHSKEVAZHKR-UHFFFAOYSA-N
MW464.43 g/mol
LogP1.90
Rot. Bonds14

About 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid

2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid (PubChem CID 59935966) has the molecular formula C21H24N2O10 and a molecular weight of 464.43 g/mol. Its IUPAC name is 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
PubChem CID59935966
Molecular FormulaC21H24N2O10
Molecular Weight464.43 g/mol
Exact Mass464.14
IUPAC Name2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid
SMILESO=C(O)c1ccc(COO)c(CONCCCNC(=O)c2cc(COO)ccc2C(=O)O)c1
InChIInChI=1S/C21H24N2O10/c24-19(18-8-13(10-32-29)2-5-17(18)21(27)28)22-6-1-7-23-31-11-16-9-14(20(25)26)3-4-15(16)12-33-30/h2-5,8-9,23,29-30H,1,6-7,10-12H2,(H,22,24)(H,25,26)(H,27,28)
InChIKeyWVMBHSKEVAZHKR-UHFFFAOYSA-N
XLogP1.90
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.43
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[[4-[[[5-benzyl-2-(hydroperoxymethyl)phenyl]methoxyamino]methyl]phenyl]methylcarbamoyl]benzoic acid
CID 59935685
2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733065
2-[[4-[[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59936076
2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733037
2-[[4-[4-[4-[4-[[2-(hydroperoxymethyl)-5-methoxycarbonylphenyl]methoxyamino]phenoxy]phenyl]phenoxy]phenyl]carbamoyl]-4-(methylperoxymethyl)benzoic acid
CID 59935807
5-[3-(hydroperoxymethyl)-4-(3-triethylsilylpropylcarbamoyl)benzoyl]-2-(3-hydroxypropylcarbamoyl)benzoic acid
CID 59955622
2-(chloromethyl)terephthalic acid
CID 90704685
2-(5-methylhexylcarbamoyl)-4-(2-methylpropanoyl)benzoic acid
CID 157450016
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-(hydroperoxymethyl)-N-octadecylbenzamide
CID 54494073
2-[[6-[(2-carboxy-4-ethynoxybenzoyl)amino]hexylamino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733404
2-[[4-[[4-[[2-(hydroperoxymethyl)-4-methylphenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-5-methylbenzoic acid
CID 59935918

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid?
The IUPAC name of 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid (CID 59935966) is 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid.
What is the SMILES notation for 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid?
The canonical SMILES for 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid is O=C(O)c1ccc(COO)c(CONCCCNC(=O)c2cc(COO)ccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid?
The InChIKey is WVMBHSKEVAZHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O10/c24-19(18-8-13(10-32-29)2-5-17(18)21(27)28)22-6-1-7-23-31-11-16-9-14(20(25)26)3-4-15(16)12-33-30/h2-5,8-9,23,29-30H,1,6-7,10-12H2,(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid?
2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid has a molecular weight of 464.43 g/mol, XLogP of 1.90, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-carboxy-2-(hydroperoxymethyl)phenyl]methoxyamino]propylcarbamoyl]-4-(hydroperoxymethyl)benzoic acid is sourced from PubChem (CID 59935966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).