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

• ChemBase ID: 38397
• Molecular Formular: C18H17NO4
• Molecular Mass: 312.32453484
• Monoisotopic Mass: 312.11911287
• SMILES: C[C@@H]([13C](=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H]([13C](=O)O)C)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/i17+1
• InChIKey: QWXZOFZKSQXPDC-ADMDGPAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202326-53-2
• MDL Number: MFCD00190258
• PubChem SID: 161001704; 24872204
• PubChem CID: 16213338

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: CH3CH(NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 486752

Packaging
1 g in glass bottle
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