2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid

• ChemBase ID: 288433
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: c1cc(ccc1CC(NC(=O)OC(C)(C)C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)
• InChIKey: XBQADBXCNQPHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
• Synonyms: Boc-L-4-Nitrophenylalanine

Database IDs

• CAS Number: 33305-77-0
• MDL Number: MFCD00038128
• PubChem SID: 180673964
• PubChem CID: 118071

CALCULATED PROPERTIES

• Acid pKa: 3.3160481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3420817
• LogD (pH = 7.4): -0.91295594
• Log P: 2.5096967
• Molar Refractivity: 76.3098 cm^3
• Polarizability: 29.477247 Å^3
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%