2-{[(tert-butoxy)carbonyl]amino}-2-(3,5-dichlorophenyl)acetic acid

• ChemBase ID: 813187
• Molecular Formular: C13H15Cl2NO4
• Molecular Mass: 320.1685
• Monoisotopic Mass: 319.03781333
• SMILES: C(C(=O)O)(c1cc(cc(c1)Cl)Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1cc(Cl)cc(c1)Cl)C(=O)O
• InChI: InChI=1S/C13H15Cl2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-8(14)6-9(15)5-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
• InChIKey: KJSGAMITXFBSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(3,5-dichlorophenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](3,5-dichlorophenyl)acetic acid
• Synonyms: [(TERT-BUTOXYCARBONYL)AMINO](3,5-DICHLOROPHENYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4336762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4338032
• LogD (pH = 7.4): 0.0949783
• Log P: 3.4891405
• Molar Refractivity: 74.8439 cm^3
• Polarizability: 29.530754 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%