(2S)-3-(5-bromo-2-methoxyphenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38995
• Molecular Formular: C15H20BrNO5
• Molecular Mass: 374.227
• Monoisotopic Mass: 373.05248475
• SMILES: c1cc(c(cc1Br)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc(cc1C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Br
• InChI: InChI=1S/C15H20BrNO5/c1-15(2,3)22-14(20)17-11(13(18)19)8-9-7-10(16)5-6-12(9)21-4/h5-7,11H,8H2,1-4H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: YRKQEACMEPBJKP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(5-bromo-2-methoxyphenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(5-bromo-2-methoxyphenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-5-bromo-2-methoxy-L-phenylalanine

Database IDs

• CAS Number: 261165-03-1
• MDL Number: MFCD01320847
• PubChem SID: 161002302
• PubChem CID: 7009098

CALCULATED PROPERTIES

• Acid pKa: 3.1067042
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81637985
• LogD (pH = 7.4): -0.27967465
• Log P: 3.1807938
• Molar Refractivity: 84.0753 cm^3
• Polarizability: 32.944126 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false