(2S)-2-amino-N-propyl-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanamide

• ChemBase ID: 152062
• Molecular Formular: C28H30N4O
• Molecular Mass: 438.564
• Monoisotopic Mass: 438.2419616
• SMILES: CCCNC(=O)[C@H](Cc1cn(cn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)N
• Canonical SMILES: CCCNC(=O)[C@H](Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C28H30N4O/c1-2-18-30-27(33)26(29)19-25-20-32(21-31-25)28(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,20-21,26H,2,18-19,29H2,1H3,(H,30,33)/t26-/m0/s1
• InChIKey: PYSBOGZHEFMCJK-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-propyl-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanamide
• IUPAC Traditional name: (2S)-2-amino-N-propyl-3-[1-(triphenylmethyl)imidazol-4-yl]propanamide
• Synonyms: N-Propyl-N(im)-trityl-L-histidinamide; N(im)-Trityl-L-histidine-propylamide; N-丙基-N(im)-三苯甲基-L-组氨酰胺; N(im)-三苯甲基-L-组氨酸-丙酰胺

Database IDs

• CAS Number: 171176-63-9
• PubChem SID: 24886227; 162246207
• PubChem CID: 16218432

CALCULATED PROPERTIES

• Acid pKa: 15.218455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1061692
• LogD (pH = 7.4): 4.1014743
• Log P: 4.6656632
• Molar Refractivity: 133.4317 cm^3
• Polarizability: 51.50149 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC)
• Impurities: ~8% water
• Empirical Formula (Hill Notation): C28H30N4O