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

• ChemBase ID: 38752
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: C([C@@](C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C[C@@](C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C20H19NO6/c1-20(18(24)25,10-17(22)23)21-19(26)27-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16H,10-11H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t20-/m0/s1
• InChIKey: PRUJSTWSXWCYQN-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbutanedioic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylbutanedioic acid
• Synonyms: Fmoc-alpha-methyl-L-aspartic acid; Fmoc-alpha-methyl-D-aspartic acid

Database IDs

• MDL Number: MFCD02682504; MFCD02682502
• PubChem SID: 161002059
• PubChem CID: 46737323

CALCULATED PROPERTIES

• Acid pKa: 3.5307975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.51192546
• LogD (pH = 7.4): -2.5442421
• Log P: 2.836271
• Molar Refractivity: 95.3258 cm^3
• Polarizability: 38.210262 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false