(2S)-3-(4-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39077
• Molecular Formular: C24H20BrNO4
• Molecular Mass: 466.3239
• Monoisotopic Mass: 465.05757013
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)Br)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20BrNO4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: TVBAVBWXRDHONF-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-bromophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 4-Bromo-D-phenylalanine, N-FMOC protected; Fmoc-4-bromo-L-phenylalanine; Fmoc-4-bromo-L-phenylalanine; Fmoc-Phe(4-Br)-OH; Fmoc-Phe(4-Br)-OH; 4-Bromo-N-Fmoc-L-phenylalanine; Fmoc-L-4-溴苯丙氨酸; 4-溴-N-Fmoc-L-苯基丙氨酸

Database IDs

• CAS Number: 198545-76-5; 198561-04-5
• MDL Number: MFCD00273460; MFCD00273459
• PubChem SID: 161002384
• PubChem CID: 2734449

CALCULATED PROPERTIES

• Acid pKa: 3.2110586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2034974
• LogD (pH = 7.4): 2.0269184
• Log P: 5.470396
• Molar Refractivity: 116.8189 cm^3
• Polarizability: 46.277344 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-168°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C24H20BrNO4

DETAILS

Sigma Aldrich - 672637

Packaging
1 g in poly bottle