4-{benzyl[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 307121
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(N(Cc1ccccc1)CCCC(=O)O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCN(C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17(11-7-10-14(18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19)
• InChIKey: PCKHPPARUKMUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{benzyl[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 4-[benzyl(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: 4-[benzyl(tert-butoxycarbonyl)amino]butanoic acid

Database IDs

• CAS Number: 213772-01-1
• MDL Number: MFCD08059842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8377182
• LogD (pH = 7.4): 0.063573144
• Log P: 2.818445
• Molar Refractivity: 79.8401 cm^3
• Polarizability: 31.167463 Å^3
• Polar Surface Area: 66.84 Å^2