(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 38918
• Molecular Formular: C19H19NO4S
• Molecular Mass: 357.42346
• Monoisotopic Mass: 357.10347909
• SMILES: [C@H](CSC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO4S/c1-25-11-17(18(21)22)20-19(23)24-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1
• InChIKey: SKNJDZVHMNQAGO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(methylsulfanyl)propanoic acid
• Synonyms: Fmoc-S-methyl-L-cysteine

Database IDs

• CAS Number: 138021-87-1
• MDL Number: MFCD00237014
• PubChem SID: 161002225
• PubChem CID: 7019705

CALCULATED PROPERTIES

• Acid pKa: 3.7473087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7277799
• LogD (pH = 7.4): 0.19508782
• Log P: 3.4808784
• Molar Refractivity: 96.9544 cm^3
• Polarizability: 38.89645 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false