(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-13C3)propanoic acid

• ChemBase ID: 139622
• Molecular Formular: C18H17NO4
• Molecular Mass: 314.30984451
• Monoisotopic Mass: 314.12582254
• SMILES: [13CH3][13C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[13C@H]([13C](=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+1,11+1,17+1
• InChIKey: QWXZOFZKSQXPDC-XZYMTLJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-alanine-13C3; L-Alanine-13C3, N-Fmoc; Fmoc-Ala-OH-13C3

Database IDs

• MDL Number: MFCD04113755
• PubChem SID: 162233870
• PubChem CID: 71310263

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+3

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 314.28 by atom % calculation
• Linear Formula: 13CH313CH(NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 605131

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.