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

• ChemBase ID: 289567
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: O=C(O)[C@@H](N(C(=O)OCC1c2c(c3c1cccc3)cccc2)C)CCSC
• Canonical SMILES: CSCC[C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H23NO4S/c1-22(19(20(23)24)11-12-27-2)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,23,24)/t19-/m0/s1
• InChIKey: SPYUJXKMEJUAOI-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-4-(methylsulfanyl)butanoic acid
• Synonyms: Fmoc-N-Me-L-Met-OH

Database IDs

• CAS Number: 84000-12-4
• PubChem SID: 180675098
• PubChem CID: 57345824

CALCULATED PROPERTIES

• Acid pKa: 3.8638446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.27986
• LogD (pH = 7.4): 0.6885266
• Log P: 3.9204216
• Molar Refractivity: 106.5625 cm^3
• Polarizability: 42.580162 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%