(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(5-13C)pentanedioic acid

• ChemBase ID: 136530
• Molecular Formular: C20H19NO6
• Molecular Mass: 370.36061484
• Monoisotopic Mass: 370.12459217
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CC[13C](=O)O)C(=O)O
• Canonical SMILES: O[13C](=O)CC[C@@H](C(=O)O)NC(=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/i18+1
• InChIKey: QEPWHIXHJNNGLU-FIJHUKRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(5-^1^3C)pentanedioic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(5-^1^3C)pentanedioic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-glutamic-5-13C acid; L-Glutamic acid-5-13C,N-Fmoc; Fmoc-Glu-OH-5-13C

Database IDs

• MDL Number: MFCD19704757
• PubChem SID: 162230800
• PubChem CID: 71309892

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

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 370.35 by atom % calculation
• Linear Formula: HO213C(CH2)2CH(NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 729701

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.