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

• ChemBase ID: 138322
• Molecular Formular: C17H15NO4
• Molecular Mass: 299.29136374
• Monoisotopic Mass: 299.1004977
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)[15NH]C[13C](=O)O
• Canonical SMILES: O[13C](=O)C[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)/i16+1,18+1
• InChIKey: NDKDFTQNXLHCGO-ORUFPBKPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 125700-33-6
• MDL Number: MFCD01075392
• PubChem SID: 24872770; 162232578
• PubChem CID: 16213576

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+2

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 299.29 by atom % calculation
• Linear Formula: (H15N-Fmoc)CH213CO2H