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

• ChemBase ID: 38666
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: [C@H](CC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H25NO4/c1-22(2,3)12-19(20(24)25)23-21(26)27-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
• InChIKey: RPLVCXKSSXJFDS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-dimethylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4-dimethylpentanoic acid
• Synonyms: Fmoc-beta-t-butyl-L-alanine

Database IDs

• CAS Number: 139551-74-9
• MDL Number: MFCD00671389
• PubChem SID: 161001973
• PubChem CID: 2756077

CALCULATED PROPERTIES

• Acid pKa: 3.9596512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0512178
• LogD (pH = 7.4): 1.4177206
• Log P: 4.5994744
• Molar Refractivity: 102.7258 cm^3
• Polarizability: 41.36471 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