(3-carboxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl)dimethylsulfanium chloride

• ChemBase ID: 38898
• Molecular Formular: C21H24ClNO4S
• Molecular Mass: 421.93756
• Monoisotopic Mass: 421.11145693
• SMILES: C(CC[S+](C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2.[Cl-]
• Canonical SMILES: C[S+](CCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C.[Cl-]
• InChI: InChI=1S/C21H23NO4S.ClH/c1-27(2)12-11-19(20(23)24)22-21(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18;/h3-10,18-19H,11-13H2,1-2H3,(H-,22,23,24,25);1H
• InChIKey: ZATIOESGNXCBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-carboxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl)dimethylsulfanium chloride
• IUPAC Traditional name: (3-carboxy-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propyl)dimethylsulfanium chloride
• Synonyms: Fmoc-DL-methionine methylsulfonium chloride

Database IDs

• MDL Number: MFCD02682553
• PubChem SID: 161002205
• PubChem CID: 46737372

CALCULATED PROPERTIES

• Acid pKa: 3.7175238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61405903
• LogD (pH = 7.4): -0.90239304
• Log P: 2.3959353
• Molar Refractivity: 105.1772 cm^3
• Polarizability: 42.942616 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false