(2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid

• ChemBase ID: 141930
• Molecular Formular: C21H23NO4
• Molecular Mass: 354.4050289
• Monoisotopic Mass: 354.15974311
• SMILES: CC[C@H](C)[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1/i22+1
• InChIKey: QXVFEIPAZSXRGM-FYOZIULDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-isoleucine-15N; L-Isoleucine-15N, Fmoc derivative; Fmoc-Ile-OH-15N

Database IDs

• EC Number: 276-255-9
• MDL Number: MFCD00144618
• PubChem SID: 162236162; 24880941
• PubChem CID: 71310706

CALCULATED PROPERTIES

• Acid pKa: 3.9078362
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.779238
• LogD (pH = 7.4): 1.1678559
• Log P: 4.377381
• Molar Refractivity: 98.1737 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 354.38 by atom % calculation
• Linear Formula: CH3CH2CH(CH3)CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 578622

Packaging
250 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.