(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid

• ChemBase ID: 39530
• Molecular Formular: C31H33N3O4
• Molecular Mass: 511.61142
• Monoisotopic Mass: 511.24710655
• SMILES: c1n(cnc1C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CN([C@H](C(=O)O)Cc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H33N3O4/c1-30(2,3)38-29(37)33(4)27(28(35)36)20-26-21-34(22-32-26)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,27H,20H2,1-4H3,(H,35,36)/t27-/m0/s1
• InChIKey: SWXYPSNTJGPVOJ-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-[1-(triphenylmethyl)imidazol-4-yl]propanoic acid
• Synonyms: Boc-Nalpha-methyl-N-im-trityl-L-histidine

Database IDs

• MDL Number: MFCD04974255
• PubChem SID: 161002837
• PubChem CID: 45934231

CALCULATED PROPERTIES

• Acid pKa: 3.6558406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7501264
• LogD (pH = 7.4): 3.6397216
• Log P: 4.80896
• Molar Refractivity: 147.2099 cm^3
• Polarizability: 56.654053 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false