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

• ChemBase ID: 288055
• Molecular Formular: C13H16ClNO4
• Molecular Mass: 285.72344
• Monoisotopic Mass: 285.07678568
• SMILES: O=C(O)C(NC(=O)OC(C)(C)C)c1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16ClNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZZONJNNLTAGSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(4-chlorophenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](4-chlorophenyl)acetic acid
• Synonyms: N-Boc-Amino-(4-chlorophenyl)acetic acid

Database IDs

• CAS Number: 209525-73-5
• PubChem SID: 180673586
• PubChem CID: 2756781

CALCULATED PROPERTIES

• Acid pKa: 3.6408684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0291786
• LogD (pH = 7.4): -0.44324297
• Log P: 2.8850958
• Molar Refractivity: 70.0391 cm^3
• Polarizability: 27.583456 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%