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

• ChemBase ID: 39079
• Molecular Formular: C24H20ClNO4
• Molecular Mass: 421.8729
• Monoisotopic Mass: 421.10808581
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20ClNO4/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: CQPNKLNINBUUOM-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-chlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 4-Chloro-L-phenylalanine, N-FMOC protected; Fmoc-4-chloro-L-phenylalanine; Fmoc-4-chloro-L-phenylalanine; Fmoc-Phe(4-Cl)-OH; Fmoc-L-4-氯苯丙氨酸

Database IDs

• CAS Number: 175453-08-4
• MDL Number: MFCD00080281
• Beilstein Number: 9437838
• PubChem SID: 24870973; 161002386
• PubChem CID: 2734471

CALCULATED PROPERTIES

• Acid pKa: 3.7903514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.594173
• LogD (pH = 7.4): 2.0389009
• Log P: 5.305688
• Molar Refractivity: 114.0009 cm^3
• Polarizability: 45.448425 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C24H20ClNO4

DETAILS

Sigma Aldrich - 47424

Packaging
5 g in poly bottle