(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(2,4-dichlorophenyl)butanoic acid

• ChemBase ID: 809634
• Molecular Formular: C15H19Cl2NO4
• Molecular Mass: 348.22166
• Monoisotopic Mass: 347.06911345
• SMILES: C(=O)([C@H](CCc1c(cc(cc1)Cl)Cl)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-12(13(19)20)7-5-9-4-6-10(16)8-11(9)17/h4,6,8,12H,5,7H2,1-3H3,(H,18,21)(H,19,20)/t12-/m0/s1
• InChIKey: VUYVPAFEEKNNLK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(2,4-dichlorophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(2,4-dichlorophenyl)butanoic acid
• Synonyms: (S)-2-TERT-BUTOXYCARBONYLAMINO-4-(2,4-DICHLORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7214284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4442666
• LogD (pH = 7.4): 0.92565566
• Log P: 4.2223706
• Molar Refractivity: 84.1999 cm^3
• Polarizability: 33.179432 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%