3-{benzyl[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 12221
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C(=O)(CCN(C(=O)OC(C)(C)C)Cc1ccccc1)O
• Canonical SMILES: O=C(N(Cc1ccccc1)CCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
• InChIKey: BYHPOBHBBHWAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{benzyl[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-[benzyl(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 3-[Benzyl(tert-butoxycarbonyl)amino]-propanoic acid; 3-[Benzyl(tert-butoxycarbonyl)amino]propanoic acid; 3-(Benzylamino)propanoic acid, N-BOC protected

Database IDs

• CAS Number: 289889-03-8
• MDL Number: MFCD04037900
• PubChem SID: 160975528
• PubChem CID: 2760953

CALCULATED PROPERTIES

• Acid pKa: 4.555892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5400208
• LogD (pH = 7.4): -0.23346627
• Log P: 2.5297837
• Molar Refractivity: 75.0851 cm^3
• Polarizability: 29.33156 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false