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

• ChemBase ID: 797630
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: N([C@@H](Cc1ccc(cc1)N)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: NDMVQEZKACRLDP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-L-4-Aminophenylalanine

Database IDs

• CAS Number: 55533-24-9

CALCULATED PROPERTIES

• Acid pKa: 3.8121645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3272305
• LogD (pH = 7.4): -1.3449813
• Log P: 1.1127387
• Molar Refractivity: 74.6897 cm^3
• Polarizability: 28.65538 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%