1-benzyl 4-nitrophenyl 3-{[(tert-butoxy)carbonyl]amino}butanedioate

• ChemBase ID: 180121
• Molecular Formular: C22H24N2O8
• Molecular Mass: 444.43456
• Monoisotopic Mass: 444.15326574
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)Oc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(CC(C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C22H24N2O8/c1-22(2,3)32-21(27)23-18(13-19(25)30-14-15-7-5-4-6-8-15)20(26)31-17-11-9-16(10-12-17)24(28)29/h4-12,18H,13-14H2,1-3H3,(H,23,27)
• InChIKey: GKRBDGLUYWLXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-nitrophenyl 3-{[(tert-butoxy)carbonyl]amino}butanedioate
• IUPAC Traditional name: 1-benzyl 4-nitrophenyl 3-[(tert-butoxycarbonyl)amino]butanedioate
• Synonyms: Boc-Asp(oBzl)-oPn

Database IDs

• CAS Number: 26048-69-1
• PubChem SID: 164236031
• PubChem CID: 4351871

CALCULATED PROPERTIES

• Acid pKa: 12.6052885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.885778
• LogD (pH = 7.4): 3.8857756
• Log P: 3.885778
• Molar Refractivity: 112.6588 cm^3
• Polarizability: 43.71436 Å^3
• Polar Surface Area: 136.75 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true