6-methyl-2,2,4-trioxo-3,4-dihydro-1,2λ6,3-oxathiazin-3-ium (3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate

• ChemBase ID: 125959
• Molecular Formular: C18H22N3O9S
• Molecular Mass: 456.44698
• Monoisotopic Mass: 456.1076753
• SMILES: O=S1(=O)OC(=CC(=O)[NH+]1)C.[O-]C(=O)C[C@H](N)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: CC1=CC(=O)[NH+]S(=O)(=O)O1.COC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])N)Cc1ccccc1
• InChI: InChI=1S/C14H18N2O5.C4H5NO4S/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-3-2-4(6)5-10(7,8)9-3/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);2H,1H3,(H,5,6)/t10-,11-;/m0./s1
• InChIKey: KVHQNWGLVVERFR-ACMTZBLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,2,4-trioxo-3,4-dihydro-1,2λ^6,3-oxathiazin-3-ium (3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate
• IUPAC Traditional name: 6-methyl-2,2,4-trioxo-3H-1,2λ^6,3-oxathiazin-3-ium (3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoate
• Synonyms: Salt of Aspartame-acesulfameTwinsweet; Aspartame-acesulfame salt

Database IDs

• CAS Number: 106372-55-8
• PubChem SID: 162220302
• PubChem CID: 10972537
• Chemspider ID: 9147744
• Wikipedia Title: Aspartame-acesulfame_salt

CALCULATED PROPERTIES

• Acid pKa: 3.525723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2199712
• LogD (pH = 7.4): -2.2454615
• Log P: -2.2182105
• Molar Refractivity: 84.0553 cm^3
• Polarizability: 29.03279 Å^3
• Polar Surface Area: 121.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white crystalline powder