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

• ChemBase ID: 38753
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: C(CC(C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)(NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H21NO6/c1-21(19(25)26,11-10-18(23)24)22-20(27)28-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17H,10-12H2,1H3,(H,22,27)(H,23,24)(H,25,26)
• InChIKey: YORGKHGDLMQZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpentanedioic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpentanedioic acid
• Synonyms: Fmoc-alpha-methyl-DL-glutamic acid

Database IDs

• MDL Number: MFCD02682512
• PubChem SID: 161002060
• PubChem CID: 46737324

CALCULATED PROPERTIES

• Acid pKa: 3.425648
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.28558335
• LogD (pH = 7.4): -3.36601
• Log P: 3.1249323
• Molar Refractivity: 100.0808 cm^3
• Polarizability: 40.046955 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false