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

• ChemBase ID: 39021
• Molecular Formular: C24H19Cl2NO4
• Molecular Mass: 456.31796
• Monoisotopic Mass: 455.06911345
• SMILES: c1(cc(c(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)Cl)Cl
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1Cl)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO4/c25-15-10-9-14(21(26)12-15)11-22(23(28)29)27-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22H,11,13H2,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: PGIMVGROPOKRNA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(2,4-dichlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(2,4-dichlorophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 2,4-Dichloro-L-phenylalanine, N-FMOC protected; Fmoc-2,4-dichloro-L-phenylalanine; Fmoc-2,4-dichloro-L-phenylalanine; Fmoc-Phe(2,4-Cl2)-OH; Fmoc-2,4-二氯-L-苯丙氨酸

Database IDs

• CAS Number: 352351-62-3
• MDL Number: MFCD01863048
• PubChem SID: 161002328; 24871453
• PubChem CID: 7010042

CALCULATED PROPERTIES

• Acid pKa: 3.708439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.119079
• LogD (pH = 7.4): 2.6076777
• Log P: 5.909733
• Molar Refractivity: 118.8057 cm^3
• Polarizability: 47.328777 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
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C24H19Cl2NO4

DETAILS

Sigma Aldrich - 47809

Packaging
1 g in poly tube