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

• ChemBase ID: 816313
• Molecular Formular: C14H18BrNO4
• Molecular Mass: 344.20102
• Monoisotopic Mass: 343.04192006
• SMILES: N([C@@H](Cc1cc(ccc1)Br)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(c1)Br
• InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: FBUDYESOPLBQIR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(3-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (S)-N-BOC-3-BROMOPHENYLALANINE

Database IDs

• CAS Number: 82278-73-7

CALCULATED PROPERTIES

• Acid pKa: 3.2308917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0902407
• LogD (pH = 7.4): -0.10138305
• Log P: 3.338465
• Molar Refractivity: 77.6121 cm^3
• Polarizability: 30.383112 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%