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

• ChemBase ID: 38619
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: CC(=C)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CC(=C)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H21NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-19H,1,11-12H2,2H3,(H,22,25)(H,23,24)/t19-/m0/s1
• InChIKey: YUPPKUMKKSBZRL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpent-4-enoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpent-4-enoic acid
• Synonyms: Fmoc-4,5-dehydro-L-leucine

Database IDs

• CAS Number: 87720-55-6
• MDL Number: MFCD00237651
• PubChem SID: 161001926
• PubChem CID: 7019925

CALCULATED PROPERTIES

• Acid pKa: 3.8750987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.322076
• LogD (pH = 7.4): 0.72550327
• Log P: 3.9517815
• Molar Refractivity: 98.0282 cm^3
• Polarizability: 39.281796 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