4-(2-{[(tert-butoxy)carbonyl]amino}-2-iminoethyl)benzoic acid

• ChemBase ID: 797876
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: c1(C(=O)O)ccc(cc1)CC(=N)NC(=O)OC(C)(C)C
• Canonical SMILES: N=C(Cc1ccc(cc1)C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-11(15)8-9-4-6-10(7-5-9)12(17)18/h4-7H,8H2,1-3H3,(H,17,18)(H2,15,16,19)
• InChIKey: DFTMLCCWJDCAEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(tert-butoxy)carbonyl]amino}-2-iminoethyl)benzoic acid
• IUPAC Traditional name: 4-{2-[(tert-butoxycarbonyl)amino]-2-iminoethyl}benzoic acid
• Synonyms: 4-(2-tert-Butoxycarbonylamino-2-imino-ethyl)-benzoic acid

Database IDs

• CAS Number: 153074-92-1; 885270-04-2

CALCULATED PROPERTIES

• Acid pKa: 4.086764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6905405
• LogD (pH = 7.4): -0.9834788
• Log P: 1.9131621
• Molar Refractivity: 83.9111 cm^3
• Polarizability: 28.213053 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%