benzoic acid (4-nitrophenyl)methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 120428
• Molecular Formular: C28H30N2O9
• Molecular Mass: 538.5458
• Monoisotopic Mass: 538.19513055
• SMILES: [N+](=O)(c1ccc(COC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(cc2)O)cc1)[O-].C(=O)(c1ccccc1)O
• Canonical SMILES: OC(=O)c1ccccc1.O=C(OC(C)(C)C)NC(C(=O)OCc1ccc(cc1)[N+](=O)[O-])Cc1ccc(cc1)O
• InChI: InChI=1S/C21H24N2O7.C7H6O2/c1-21(2,3)30-20(26)22-18(12-14-6-10-17(24)11-7-14)19(25)29-13-15-4-8-16(9-5-15)23(27)28;8-7(9)6-4-2-1-3-5-6/h4-11,18,24H,12-13H2,1-3H3,(H,22,26);1-5H,(H,8,9)
• InChIKey: ZORUCPJQSVIGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoic acid (4-nitrophenyl)methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: benzoic acid (4-nitrophenyl)methyl 2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
• Synonyms: 4-nitrobenzyl 2-((tert-butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoate benzoate

Database IDs

• PubChem SID: 162214781
• PubChem CID: 51051837

CALCULATED PROPERTIES

• Acid pKa: 9.503659
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0764556
• LogD (pH = 7.4): 4.073111
• Log P: 4.0764985
• Molar Refractivity: 108.6766 cm^3
• Polarizability: 41.695354 Å^3
• Polar Surface Area: 130.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Benzoate