(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methyl(1-13C)pentanoic acid

• ChemBase ID: 149639
• Molecular Formular: C21H23NO4
• Molecular Mass: 354.40427484
• Monoisotopic Mass: 354.16606306
• SMILES: CC(C)C[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CC(C[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1/i20+1
• InChIKey: CBPJQFCAFFNICX-CHPITSPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methyl(1-^1^3C)pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methyl(1-^1^3C)pentanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-leucine-1-13C; L-Leucine-1-13C, N-Fmoc; Fmoc-Leu-OH-1-13C

Database IDs

• CAS Number: 202114-53-2
• MDL Number: MFCD00190328
• PubChem SID: 162243802; 24872150
• PubChem CID: 16213314

CALCULATED PROPERTIES

• Acid pKa: 3.911515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.704829
• LogD (pH = 7.4): 1.0918231
• Log P: 4.299427
• Molar Refractivity: 98.2507 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: 152-156 °C(lit.)
• Optical Rotation: [α]20/D -25°, c = 0.5 in DMF
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 354.42 by atom % calculation
• Linear Formula: (CH3)2CHCH2CH(NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 485934

Packaging
1 g 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.