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

• ChemBase ID: 806468
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: C(C(=O)O)c1c(cc(cc1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O6/c1-13(2,3)21-12(18)14-9-5-4-8(6-11(16)17)10(7-9)15(19)20/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)
• InChIKey: NIDVJUQDFSSGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(tert-butoxy)carbonyl]amino}-2-nitrophenyl)acetic acid
• IUPAC Traditional name: {4-[(tert-butoxycarbonyl)amino]-2-nitrophenyl}acetic acid
• Synonyms: 2-(4-(TERT-BUTOXYCARBONYLAMINO)-2-NITROPHENYL)ACETIC ACID

Database IDs

• CAS Number: 512180-63-1

CALCULATED PROPERTIES

• Acid pKa: 3.0184577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.016214415
• LogD (pH = 7.4): -1.0104231
• Log P: 2.4619393
• Molar Refractivity: 73.9783 cm^3
• Polarizability: 27.6424 Å^3
• Polar Surface Area: 118.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%