(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3,4-dichlorophenyl)acetic acid

• ChemBase ID: 809173
• Molecular Formular: C13H15Cl2NO4
• Molecular Mass: 320.1685
• Monoisotopic Mass: 319.03781333
• SMILES: [C@@H](C(=O)O)(NC(=O)OC(C)(C)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](c1ccc(c(c1)Cl)Cl)C(=O)O
• InChI: InChI=1S/C13H15Cl2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)/t10-/m1/s1
• InChIKey: UMIXQOHZODWWEI-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3,4-dichlorophenyl)acetic acid
• IUPAC Traditional name: (R)-[(tert-butoxycarbonyl)amino](3,4-dichlorophenyl)acetic acid
• Synonyms: (2R)-2-(3,4-DICHLOROPHENYL)-2-[(TERT-BUTOXY)CARBONYLAMINO]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4307702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.431019
• LogD (pH = 7.4): 0.0942023
• Log P: 3.4891405
• Molar Refractivity: 74.8439 cm^3
• Polarizability: 29.556751 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%