(2S)-1,5-dioxo-1,5-bis(prop-2-en-1-yloxy)pentan-2-aminium 4-methylbenzene-1-sulfonate

• ChemBase ID: 131919
• Molecular Formular: C18H25NO7S
• Molecular Mass: 399.4586
• Monoisotopic Mass: 399.13517315
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C=CCOC(=O)CC[C@@H](C(=O)OCC=C)[NH3+]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].C=CCOC(=O)CC[C@@H](C(=O)OCC=C)[NH3+]
• InChI: InChI=1S/C11H17NO4.C7H8O3S/c1-3-7-15-10(13)6-5-9(12)11(14)16-8-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,9H,1-2,5-8,12H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
• InChIKey: CXIWDQLHGWDUTO-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,5-dioxo-1,5-bis(prop-2-en-1-yloxy)pentan-2-aminium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2S)-1,5-dioxo-1,5-bis(prop-2-en-1-yloxy)pentan-2-aminium tosylate
• Synonyms: L-Glutamic acid bis-allyl ester p-toluenesulfonate salt; L-Glutamic acid diallyl ester p-toluenesulfonate salt

Database IDs

• CAS Number: 20845-16-3
• MDL Number: MFCD00043307
• PubChem SID: 162226196
• PubChem CID: 71308491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.035606
• LogD (pH = 7.4): 0.53068715
• Log P: 0.8224257
• Molar Refractivity: 70.4441 cm^3
• Polarizability: 23.535532 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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