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

• ChemBase ID: 813566
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)([C@H](Cc1ccc(cc1)CC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CCc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-5-11-6-8-12(9-7-11)10-13(14(18)19)17-15(20)21-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
• InChIKey: IDBBFXLHABOKHF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-ethylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-ethylphenyl)propanoic acid
• Synonyms: (S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(4-ETHYLPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 261380-34-1

CALCULATED PROPERTIES

• Acid pKa: 4.175351
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1856618
• LogD (pH = 7.4): 0.47762668
• Log P: 3.5277026
• Molar Refractivity: 79.6315 cm^3
• Polarizability: 31.092955 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%