(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)(1-13C)butanoic acid

• ChemBase ID: 134864
• Molecular Formular: C10H19NO4S
• Molecular Mass: 250.31981484
• Monoisotopic Mass: 250.10683393
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCSC)[13C](=O)O
• Canonical SMILES: CSCC[C@@H]([13C](=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1/i8+1
• InChIKey: IMUSLIHRIYOHEV-BAZIHRRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)(1-^1^3C)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)(1-^1^3C)butanoic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-methionine-1-13C; L-Methionine-1-13C, N-t-Boc derivative; Boc-Met-OH-1-13C; N-(叔丁氧羰基)-L-蛋氨酸-1-13C; L-蛋氨酸-1-13C, N-t-Boc 衍生物; Boc-L-蛋氨酸-1-13C

Database IDs

• CAS Number: 286437-20-5
• MDL Number: MFCD00084013
• PubChem SID: 162229140; 24881255
• PubChem CID: 16217413

CALCULATED PROPERTIES

• Acid pKa: 4.065569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.118173614
• LogD (pH = 7.4): -1.5554483
• Log P: 1.5648144
• Molar Refractivity: 62.459 cm^3
• Polarizability: 24.70359 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50 °C(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 250.33 by atom % calculation
• Linear Formula: CH3SCH2CH2CH(NH-Boc)13CO2H

DETAILS

Sigma Aldrich - 589845

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.