(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(13C)methylsulfanyl](1,2,3,4-13C4)butanoic acid

• ChemBase ID: 135845
• Molecular Formular: C20H21NO4S
• Molecular Mass: 377.40672309
• Monoisotopic Mass: 377.13293824
• SMILES: [13CH3]S[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: [13CH3]S[13CH2][13CH2][13C@@H]([13C](=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/i1+1,10+1,11+1,18+1,19+1,21+1
• InChIKey: BUBGAUHBELNDEW-MXMKRAELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(^1^3C)methylsulfanyl](1,2,3,4-^1^3C₄)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(^1^3C)methylsulfanyl](1,2,3,4-^1^3C₄)butanoic acid
• Synonyms: N-(9-Fluorenylmethoxycarbonyl)-L-methionine-13C5,15N; L-Methionine-13C5,15N, N-Fmoc; Fmoc-Met-OH-13C5,15N

Database IDs

• CAS Number: 1217437-64-3
• MDL Number: MFCD08702961
• PubChem SID: 162230116
• PubChem CID: 71309438

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

• Mass Shift: M+6

Safety Information

• UN Number: 3077
• Hazard Class: 9
• Packing Group: 3
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 377.37 by atom % calculation
• Linear Formula: 13CH3S13CH213CH213CH(15NH-Fmoc)13CO2H

DETAILS

Sigma Aldrich - 653640

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.