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

• ChemBase ID: 809475
• Molecular Formular: C15H20ClNO4
• Molecular Mass: 313.7766
• Monoisotopic Mass: 313.10808581
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)Cl)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO4/c1-15(2,3)21-14(20)17-12(13(18)19)9-6-10-4-7-11(16)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1
• InChIKey: HIRGYZSRNFOLSK-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(4-chlorophenyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(4-chlorophenyl)butanoic acid
• Synonyms: (R)-2-TERT-BUTOXYCARBONYLAMINO-4-(4-CHLORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9080524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.020391
• LogD (pH = 7.4): 0.40891302
• Log P: 3.6183257
• Molar Refractivity: 79.3951 cm^3
• Polarizability: 31.242807 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%