4-methylbenzene-1-sulfonic acid 1,4-bis(prop-2-en-1-yl) (2S)-2-aminobutanedioate

• ChemBase ID: 153700
• Molecular Formular: C17H23NO7S
• Molecular Mass: 385.43202
• Monoisotopic Mass: 385.11952308
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.C=CCOC(=O)C[C@@H](C(=O)OCC=C)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.C=CCOC(=O)C[C@@H](C(=O)OCC=C)N
• InChI: InChI=1S/C10H15NO4.C7H8O3S/c1-3-5-14-9(12)7-8(11)10(13)15-6-4-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-4,8H,1-2,5-7,11H2;2-5H,1H3,(H,8,9,10)/t8-;/m0./s1
• InChIKey: AOWMVHRLCZAUDM-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid 1,4-bis(prop-2-en-1-yl) (2S)-2-aminobutanedioate
• IUPAC Traditional name: toluenesulfonic acid 1,4-bis(prop-2-en-1-yl) (2S)-2-aminobutanedioate
• Synonyms: L-Aspartic acid diallyl ester p-toluenesulfonate salt; L-Aspartic acid bis-allyl ester p-toluenesulfonate salt

Database IDs

• CAS Number: 125229-60-9
• MDL Number: MFCD00077911
• PubChem SID: 24890925; 162247839
• PubChem CID: 16218916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4752489
• LogD (pH = 7.4): 0.48573875
• Log P: 0.53376454
• Molar Refractivity: 54.3963 cm^3
• Polarizability: 21.756485 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 10
• 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
• Storage Temperature: -20°C

Product Information

• Linear Formula: CH2=CHCH2OCOCH2CH(NH2)COOCH2CH=CH2.C7H8O3S