2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2-13C2)acetic acid

• ChemBase ID: 148488
• Molecular Formular: C17H15NO4
• Molecular Mass: 300.28401857
• Monoisotopic Mass: 300.10385253
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)[15NH][13CH2][13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H15NO4/c19-16(20)9-18-17(21)22-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15H,9-10H2,(H,18,21)(H,19,20)/i9+1,16+1,18+1
• InChIKey: NDKDFTQNXLHCGO-KBBTWOTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: {[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(^1^3C₂)acetic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-glycine-13C2,15N; Glycine-13C2,15N, N-Fmoc; Fmoc-Gly-OH-13C2,15N

Database IDs

• CAS Number: 285978-13-4
• MDL Number: MFCD01075396
• PubChem SID: 24872491; 162242663
• PubChem CID: 16213440

CALCULATED PROPERTIES

• Acid pKa: 3.7183595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6954838
• LogD (pH = 7.4): -0.8214305
• Log P: 2.476553
• Molar Refractivity: 80.0832 cm^3
• Polarizability: 32.151886 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-175 °C(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 300.26 by atom % calculation
• Linear Formula: (H15N-Fmoc)13CH213CO2H

DETAILS

Sigma Aldrich - 489530

Packaging
500 mg in glass bottle
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.