4-methylbenzene-1-sulfonic acid benzyl 2-(2-aminoacetamido)acetate

• ChemBase ID: 133557
• Molecular Formular: C18H22N2O6S
• Molecular Mass: 394.44208
• Monoisotopic Mass: 394.11985743
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.c1ccc(cc1)COC(=O)CNC(=O)CN
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NCC(=O)NCC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H14N2O3.C7H8O3S/c12-6-10(14)13-7-11(15)16-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,12H2,(H,13,14);2-5H,1H3,(H,8,9,10)
• InChIKey: RWBJLSORGVEMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl 2-(2-aminoacetamido)acetate
• IUPAC Traditional name: toluenesulfonic acid benzyl 2-(2-aminoacetamido)acetate
• Synonyms: Gly-Gly benzyl ester p-toluenesulfonate salt

Database IDs

• CAS Number: 1738-82-5
• MDL Number: MFCD00050678
• PubChem SID: 162227834; 24895043
• PubChem CID: 337780

CALCULATED PROPERTIES

• Acid pKa: 12.484727
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8751044
• LogD (pH = 7.4): -1.1918973
• Log P: -0.38239163
• Molar Refractivity: 58.1886 cm^3
• Polarizability: 23.048119 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 7
• 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: 2-8°C

DETAILS

Sigma Aldrich - G1141

Amino Acid Sequence
Gly-Gly-OBz