4-methylbenzene-1-sulfonic acid benzyl 2-aminopropanoate

• ChemBase ID: 288479
• Molecular Formular: C17H21NO5S
• Molecular Mass: 351.41734
• Monoisotopic Mass: 351.11404378
• SMILES: c1cc(ccc1S(=O)(=O)O)C.c1ccccc1COC(=O)C(C)N
• Canonical SMILES: O=C(C(N)C)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C10H13NO2.C7H8O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8H,7,11H2,1H3;2-5H,1H3,(H,8,9,10)
• InChIKey: NWOPHJSSBMABBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl 2-aminopropanoate
• IUPAC Traditional name: toluenesulfonic acid benzyl 2-aminopropanoate
• Synonyms: Ala-OBzl TosOH

Database IDs

• CAS Number: 42854-62-6
• MDL Number: MFCD00066143
• PubChem SID: 180674010
• PubChem CID: 3084877

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.5267084
• LogD (pH = 7.4): 1.0203846
• Log P: 1.2916559
• Molar Refractivity: 49.879 cm^3
• Polarizability: 19.978762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 98%