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

• ChemBase ID: 139777
• Molecular Formular: C20H21NO4S
• Molecular Mass: 372.4434489
• Monoisotopic Mass: 372.11616405
• SMILES: CSCC[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)[15NH]C(=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/i21+1
• InChIKey: BUBGAUHBELNDEW-STBUMTBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-methionine-15N; L-Methionine-15N, N-Fmoc; Fmoc-Met-OH-15N

Database IDs

• CAS Number: 934183-50-3
• MDL Number: MFCD04118239
• PubChem SID: 162234025
• PubChem CID: 71310330

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

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 372.44 by atom % calculation
• Linear Formula: CH3SCH2CH2CH(15NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 609196

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.