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

• ChemBase ID: 38641
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: [C@@](CC=C)(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: C=CC[C@@](C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H21NO4/c1-3-12-21(2,19(23)24)22-20(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h3-11,18H,1,12-13H2,2H3,(H,22,25)(H,23,24)/t21-/m0/s1
• InChIKey: FNCSRFHDUZYOCR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpent-4-enoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpent-4-enoic acid
• Synonyms: Fmoc-alpha-allyl-L-alanine

Database IDs

• MDL Number: MFCD02682444
• PubChem SID: 161001948
• PubChem CID: 46737294

CALCULATED PROPERTIES

• Acid pKa: 3.8294413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4674206
• LogD (pH = 7.4): 0.89257187
• Log P: 4.141186
• Molar Refractivity: 98.4595 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