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

• ChemBase ID: 39037
• Molecular Formular: C24H19Cl2NO4
• Molecular Mass: 456.31796
• Monoisotopic Mass: 455.06911345
• SMILES: c1(c(cc(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(c(c1)Cl)Cl)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO4/c25-20-10-9-14(11-21(20)26)12-22(23(28)29)27-24(30)31-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,22H,12-13H2,(H,27,30)(H,28,29)/t22-/m0/s1
• InChIKey: QNVHCYWPXIGFGN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 177966-59-5
• MDL Number: MFCD00273473
• Beilstein Number: 9016646
• PubChem SID: 161002344; 24870976
• PubChem CID: 7020437

CALCULATED PROPERTIES

• Acid pKa: 3.7064517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.117159
• LogD (pH = 7.4): 2.6068687
• Log P: 5.909733
• Molar Refractivity: 118.8057 cm^3
• Polarizability: 47.35462 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C24H19Cl2NO4

DETAILS

Sigma Aldrich - 47426

Packaging
5 g in poly bottle