2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyl-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 38891
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: C(CCSC)(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CSCCC(C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H23NO4S/c1-21(19(23)24,11-12-27-2)22-20(25)26-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: XVPHAVLGYDEOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyl-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methyl-4-(methylsulfanyl)butanoic acid
• Synonyms: Fmoc-alpha-methyl-DL-methionine

Database IDs

• MDL Number: MFCD02682557
• PubChem SID: 161002198
• PubChem CID: 46737369

CALCULATED PROPERTIES

• Acid pKa: 3.8211792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.447769
• LogD (pH = 7.4): 0.8769832
• Log P: 4.1295114
• Molar Refractivity: 106.3791 cm^3
• Polarizability: 42.580166 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