(2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,4-dichlorophenyl)methyl]propanoic acid

• ChemBase ID: 810003
• Molecular Formular: C15H19Cl2NO4
• Molecular Mass: 348.22166
• Monoisotopic Mass: 347.06911345
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1)Cl)Cl)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO4/c1-15(2,3)22-14(21)18-8-10(13(19)20)6-9-4-5-11(16)7-12(9)17/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: SVPWGHUSSPARJA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{[(tert-butoxy)carbonyl]amino}-2-[(2,4-dichlorophenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-[(tert-butoxycarbonyl)amino]-2-[(2,4-dichlorophenyl)methyl]propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-3-(2,4-DICHLORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1257844
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5219238
• LogD (pH = 7.4): 0.82852894
• Log P: 3.9110827
• Molar Refractivity: 84.4559 cm^3
• Polarizability: 33.17941 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%