prop-2-en-1-yl 2-amino-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate

• ChemBase ID: 811065
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: C(=O)(C(Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)N)OCC=C
• Canonical SMILES: C=CCOC(=O)C(Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C28H27N3O2/c1-2-18-33-27(32)26(29)19-25-20-31(21-30-25)28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h2-17,20-21,26H,1,18-19,29H2
• InChIKey: LSYZWILWBZGXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-amino-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoate
• IUPAC Traditional name: prop-2-en-1-yl 2-amino-3-[1-(triphenylmethyl)imidazol-4-yl]propanoate
• Synonyms: 2-AMINO-3-(1-TRITYL-1H-IMIDAZOL-4-YL)-PROPIONIC ACID ALLYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6234632
• LogD (pH = 7.4): 5.1343536
• Log P: 5.2467437
• Molar Refractivity: 131.372 cm^3
• Polarizability: 50.808544 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%