(2S)-2-amino-4-(methylsulfanyl)(1-13C)butanoic acid

• ChemBase ID: 135101
• Molecular Formular: C5H11NO2S
• Molecular Mass: 150.20399484
• Monoisotopic Mass: 150.05440444
• SMILES: CSCC[C@@H]([13C](=O)O)N
• Canonical SMILES: CSCC[C@@H]([13C](=O)O)N
• InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i5+1
• InChIKey: FFEARJCKVFRZRR-TXZHAAMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(methylsulfanyl)(1-^1^3C)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(methylsulfanyl)(1-^1^3C)butanoic acid
• Synonyms: SILAC Amino Acid; L-Methionine-(carboxy-13C,methyl-d3); L-Methionine-1-13C; L-甲硫氨酸-羧基-13C,甲基-d3; L-甲硫氨酸-1-13C

Database IDs

• CAS Number: 81202-04-2
• MDL Number: MFCD00209756; MFCD00084012
• PubChem SID: 24872523; 162229376
• PubChem CID: 15556490

CALCULATED PROPERTIES

• Acid pKa: 2.531921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1895034
• LogD (pH = 7.4): -2.1923122
• Log P: -2.1893265
• Molar Refractivity: 37.586 cm^3
• Polarizability: 15.069385 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +23.1°, c = 1 in 1 M HCl
• Mass Shift: M+1; M+4

Safety Information

• German water hazard class: 2; 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C; 99 atom % D
• Suitability: S & P tested
• Mol. Weight: mol wt 150.21 by atom % calculation; mol wt 153.19 by atom % calculation
• Linear Formula: CD3SCH2CH2CH(NH2)13CO2H; CH3SCH2CH2CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 660876

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.

Sigma Aldrich - 490083

Packaging
250 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.

Sigma Aldrich - 608149

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.