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

• ChemBase ID: 38902
• Molecular Formular: C21H23NO4S
• Molecular Mass: 385.47662
• Monoisotopic Mass: 385.13477922
• SMILES: [C@H](CCSCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCSCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO4S/c1-2-27-12-11-19(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,2,11-13H2,1H3,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: BPWOGMHQUYJONT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(ethylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-4-(ethylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-2-amino-4-(ethylthio)butyric acid

Database IDs

• MDL Number: MFCD01861306
• PubChem SID: 161002209
• PubChem CID: 46737377

CALCULATED PROPERTIES

• Acid pKa: 3.8652053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3105266
• LogD (pH = 7.4): 0.7185556
• Log P: 3.9497755
• Molar Refractivity: 106.4636 cm^3
• Polarizability: 42.581165 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false