4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-4-(methylsulfanyl)butanoate

• ChemBase ID: 156182
• Molecular Formular: C15H23NO5S2
• Molecular Mass: 361.47682
• Monoisotopic Mass: 361.10176484
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.CSCC[C@@H](C(=O)OCC=C)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CSCC[C@@H](C(=O)OCC=C)N
• InChI: InChI=1S/C8H15NO2S.C7H8O3S/c1-3-5-11-8(10)7(9)4-6-12-2;1-6-2-4-7(5-3-6)11(8,9)10/h3,7H,1,4-6,9H2,2H3;2-5H,1H3,(H,8,9,10)/t7-;/m0./s1
• InChIKey: FBJFDYRGTDWIKF-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: toluenesulfonic acid prop-2-en-1-yl (2S)-2-amino-4-(methylsulfanyl)butanoate
• Synonyms: L-Methionine allyl ester p-toluenesulfonate salt; L-蛋氨酸烯丙基酯 对甲苯磺酸盐

Database IDs

• CAS Number: 142601-87-4
• MDL Number: MFCD00077939
• Beilstein Number: 9232587
• PubChem SID: 162250320; 24883281
• PubChem CID: 57348379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90028834
• LogD (pH = 7.4): 0.6622818
• Log P: 0.94986093
• Molar Refractivity: 51.5178 cm^3
• Polarizability: 20.576813 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C
• Optical Rotation: [α]20/D +11.5±1°, c = 3% in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (T)
• Grade: puriss.
• Linear Formula: CH3SCH2CH2CH(NH2)COOCH2CH=CH2 · C7H8O3S