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

• ChemBase ID: 136790
• Molecular Formular: C20H19NO6
• Molecular Mass: 370.3613689
• Monoisotopic Mass: 370.11827223
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)[15NH][C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO6/c22-18(23)10-9-17(19(24)25)21-20(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,26)(H,22,23)(H,24,25)/t17-/m0/s1/i21+1
• InChIKey: QEPWHIXHJNNGLU-ZKBIZJTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanedioic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-glutamic-15N acid; L-Glutamic acid-15N, N-Fmoc; Fmoc-Glu-OH-15N

Database IDs

• CAS Number: 287484-34-8
• MDL Number: MFCD00190524
• PubChem SID: 162231059; 24872514
• PubChem CID: 16213453

CALCULATED PROPERTIES

• Acid pKa: 3.3826027
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8196933
• LogD (pH = 7.4): -3.8510888
• Log P: 2.6921663
• Molar Refractivity: 95.3675 cm^3
• Polarizability: 38.210262 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-188 °C(lit.)
• Optical Rotation: [α]20/D -22°, c = 1 in DMF
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 370.36 by atom % calculation
• Linear Formula: HO2C(CH2)2CH(NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 490008

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.