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

• ChemBase ID: 38754
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: C(CCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)CCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO6/c25-21(26)13-3-1-2-12-20(22(27)28)24-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,1-3,12-14H2,(H,24,29)(H,25,26)(H,27,28)/t20-/m0/s1
• InChIKey: IMAOCPQKEUWDNC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanedioic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}octanedioic acid
• Synonyms: Fmoc-L-alpha-aminosuberic acid

Database IDs

• CAS Number: 218457-76-2
• MDL Number: MFCD01317728
• PubChem SID: 161002061
• PubChem CID: 44784801

CALCULATED PROPERTIES

• Acid pKa: 3.5701697
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8989153
• LogD (pH = 7.4): -2.3152502
• Log P: 4.025872
• Molar Refractivity: 109.1705 cm^3
• Polarizability: 43.722622 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false