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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).