(3-amino-3-carboxypropyl)dimethylsulfanium

• ChemBase ID: 129347
• Molecular Formular: C6H14NO2S+
• Molecular Mass: 164.24586
• Monoisotopic Mass: 164.07452469
• SMILES: C[S+](C)CCC(C(=O)O)N
• Canonical SMILES: NC(C(=O)O)CC[S+](C)C
• InChI: InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1
• InChIKey: YDBYJHTYSHBBAU-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-3-carboxypropyl)dimethylsulfanium
• IUPAC Traditional name: S-methylmethionine
• Synonyms: S-Methyl-L-methionine; Vitamin U; S-Methylmethionine

Database IDs

• CAS Number: 4727-40-6
• PubChem SID: 162223641
• PubChem CID: 458
• Wikipedia Title: S-Methylmethionine

CALCULATED PROPERTIES

• Acid pKa: 2.2369895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0985818
• LogD (pH = 7.4): -3.4862044
• Log P: -3.3250556
• Molar Refractivity: 41.0974 cm^3
• Polarizability: 17.25681 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134°C (273.2°F) (chloride salt, decomp.); 139°C (282.2°F) (bromide salt, decomp.)

Safety Information

• LD50: 2760 mg/kg (iv, mice, chloride salt)