2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid

C23H25NO5 — CID 123789950

IUPAC2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
SMILESCOc1cc(C=Cc2ccccc2)c(C(=O)O)c(OC(=O)CN)c1CC=C(C)C
InChIInChI=1S/C23H25NO5/c1-15(2)9-12-18-19(28-3)13-17(11-10-16-7-5-4-6-8-16)21(23(26)27)22(18)29-20(25)14-24/h4-11,13H,12,14,24H2,1-3H3,(H,26,27)
InChIKeyIANHOKINBSASDO-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.94
Rot. Bonds8

About 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid

2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid (PubChem CID 123789950) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid.

Molecular Properties

Compound Name2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
PubChem CID123789950
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid
SMILESCOc1cc(C=Cc2ccccc2)c(C(=O)O)c(OC(=O)CN)c1CC=C(C)C
InChIInChI=1S/C23H25NO5/c1-15(2)9-12-18-19(28-3)13-17(11-10-16-7-5-4-6-8-16)21(23(26)27)22(18)29-20(25)14-24/h4-11,13H,12,14,24H2,1-3H3,(H,26,27)
InChIKeyIANHOKINBSASDO-UHFFFAOYSA-N
XLogP3.94
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

calcium 4-methoxy-3-(3-methylbut-2-enyl)-2-oxido-6-[(E)-2-phenylethenyl]benzoate
CID 71509046
[5-methoxy-2-methoxycarbonyl-6-(3-methylbut-2-enyl)-3-(2-phenylethenyl)phenyl] 1H-imidazole-5-carboxylate
CID 123677417
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(4-phenylphenyl)ethenyl]benzoate
CID 86344236
4-methoxy-3-(3-methylbut-3-enyl)-2-oxalooxy-6-(2-phenylethenyl)benzoic acid
CID 154076809
methyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxy-6-[(E)-2-phenylethenyl]benzoate
CID 71626723
[6-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-2-(2-phenylethenyl)phenyl] hydrogen carbonate
CID 87960845
2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-(1H-pyrrol-2-yl)ethenyl]benzoic acid
CID 86345146
1-methoxy-5-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-3-[(E)-2-phenylethenyl]benzene
CID 57413642
2-acetyloxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
CID 155520441
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
CID 122183163
[3-methoxy-2-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenyl] pyridine-2-carboxylate
CID 140661571
methyl 2-formyloxycarbonyloxy-4-methoxy-3-(3-methylbut-3-enyl)-6-(2-phenylethenyl)benzoate
CID 154076825

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid?
The IUPAC name of 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid (CID 123789950) is 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid.
What is the SMILES notation for 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid?
The canonical SMILES for 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid is COc1cc(C=Cc2ccccc2)c(C(=O)O)c(OC(=O)CN)c1CC=C(C)C.
What is the InChIKey of 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid?
The InChIKey is IANHOKINBSASDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15(2)9-12-18-19(28-3)13-17(11-10-16-7-5-4-6-8-16)21(23(26)27)22(18)29-20(25)14-24/h4-11,13H,12,14,24H2,1-3H3,(H,26,27).
What are the key properties of 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid?
2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoacetyl)oxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethenyl)benzoic acid is sourced from PubChem (CID 123789950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).