(2S)-2-acetamido-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid

• ChemBase ID: 287052
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: O=C(O)[C@@H](NC(=O)C)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
• Canonical SMILES: OC(=O)[C@H](Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C27H25N3O3/c1-20(31)29-25(26(32)33)17-24-18-30(19-28-24)27(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18-19,25H,17H2,1H3,(H,29,31)(H,32,33)/t25-/m0/s1
• InChIKey: MFOVFDBMJIPSLM-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-[1-(triphenylmethyl)imidazol-4-yl]propanoic acid
• Synonyms: (S)-2-Acetamido-3-(1-trityl-1H-imidazol-4-yl)propanoic acid

Database IDs

• CAS Number: 183498-47-7
• PubChem SID: 180672583
• PubChem CID: 56776962

CALCULATED PROPERTIES

• Acid pKa: 3.5429015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.847128
• LogD (pH = 7.4): 1.7380123
• Log P: 2.904493
• Molar Refractivity: 126.884 cm^3
• Polarizability: 48.596233 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%