[(4-{[(tert-butoxy)carbonyl]amino}phenyl)carbamoyl]formic acid

• ChemBase ID: 39269
• Molecular Formular: C13H16N2O5
• Molecular Mass: 280.27654
• Monoisotopic Mass: 280.10592162
• SMILES: c1(ccc(cc1)NC(=O)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)NC(=O)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H16N2O5/c1-13(2,3)20-12(19)15-9-6-4-8(5-7-9)14-10(16)11(17)18/h4-7H,1-3H3,(H,14,16)(H,15,19)(H,17,18)
• InChIKey: QABHBMHRTNUBPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-{[(tert-butoxy)carbonyl]amino}phenyl)carbamoyl]formic acid
• IUPAC Traditional name: ({4-[(tert-butoxycarbonyl)amino]phenyl}carbamoyl)formic acid
• Synonyms: Boc-4-aminooxanilic acid

Database IDs

• MDL Number: MFCD12547719
• PubChem SID: 161002576
• PubChem CID: 46737449

CALCULATED PROPERTIES

• Acid pKa: 2.2596343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.985709
• LogD (pH = 7.4): -1.4376905
• Log P: 2.0815115
• Molar Refractivity: 73.0081 cm^3
• Polarizability: 26.925133 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false