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

• ChemBase ID: 39023
• Molecular Formular: C24H20BrNO4
• Molecular Mass: 466.3239
• Monoisotopic Mass: 465.05757013
• SMILES: c1cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccccc1Br)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20BrNO4/c25-21-12-6-1-7-15(21)13-22(23(27)28)26-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m0/s1
• InChIKey: GRJPAUULVKPBHU-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220497-47-2
• MDL Number: MFCD01311743; MFCD01311770
• PubChem SID: 161002330
• PubChem CID: 2734447

CALCULATED PROPERTIES

• Acid pKa: 3.1689246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.163967
• LogD (pH = 7.4): 2.0196452
• Log P: 5.470396
• Molar Refractivity: 116.8189 cm^3
• Polarizability: 46.27809 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 672319

Packaging
500 mg in poly tube