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

• ChemBase ID: 135356
• Molecular Formular: C20H21NO4S
• Molecular Mass: 372.44269484
• Monoisotopic Mass: 372.122484
• SMILES: CSCC[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CSCC[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1/i19+1
• InChIKey: BUBGAUHBELNDEW-ZLHLYFPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)(1-^1^3C)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)(1-^1^3C)butanoic acid
• Synonyms: L-Methionine-1-13C, N-Fmoc; Fmoc-Met-OH-1-13C; N-(9-Fluorenylmethoxycarbonyl)-L-methionine-1-13C

Database IDs

• CAS Number: 286460-73-9
• MDL Number: MFCD01075520
• PubChem SID: 162229630
• PubChem CID: 71309235

CALCULATED PROPERTIES

• Acid pKa: 3.815701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0097132
• LogD (pH = 7.4): 0.44164383
• Log P: 3.6967454
• Molar Refractivity: 101.6658 cm^3
• Polarizability: 40.73777 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 372.46 by atom % calculation
• Linear Formula: CH3SCH2CH2CH(NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 605115

Packaging
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.