(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(3-13C)propanoic acid

• ChemBase ID: 38396
• Molecular Formular: C18H17NO4
• Molecular Mass: 312.32453484
• Monoisotopic Mass: 312.11911287
• SMILES: [13CH3][C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)[13CH3])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1/i1+1
• InChIKey: QWXZOFZKSQXPDC-XEHHCZBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(3-^1^3C)propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(3-^1^3C)propanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-alanine-3-13C; L-Alanine-3-13C, N-Fmoc; Fmoc-Ala-OH-3-13C; Fmoc-Ala-OH (3-13C)

Database IDs

• CAS Number: 201489-21-6
• MDL Number: MFCD00209684
• PubChem SID: 161001703; 24872509
• PubChem CID: 16213448

CALCULATED PROPERTIES

• Acid pKa: 3.7422893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2873689
• LogD (pH = 7.4): -0.24262114
• Log P: 3.0453172
• Molar Refractivity: 84.5771 cm^3
• Polarizability: 33.993576 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-153 °C(lit.)
• Optical Rotation: [α]20/D -18°, c = 1 in DMF
• Mass Shift: M+1

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 312.32 by atom % calculation
• Linear Formula: 13CH3CH(NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 489956

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.