4-methylbenzene-1-sulfonic acid 2-hydroxyethyl 2-amino-3-methylbutanoate

• ChemBase ID: 179429
• Molecular Formular: C14H23NO6S
• Molecular Mass: 333.40052
• Monoisotopic Mass: 333.12460846
• SMILES: C(C(C(=O)OCCO)N)(C)C.c1c(ccc(c1)C)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.OCCOC(=O)C(C(C)C)N
• InChI: InChI=1S/C7H15NO3.C7H8O3S/c1-5(2)6(8)7(10)11-4-3-9;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,9H,3-4,8H2,1-2H3;2-5H,1H3,(H,8,9,10)
• InChIKey: KIQNQGPNCRYWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid 2-hydroxyethyl 2-amino-3-methylbutanoate
• IUPAC Traditional name: toluenesulfonic acid 2-hydroxyethyl 2-amino-3-methylbutanoate
• Synonyms: para-Toluenesulfonate 2-Hydroxyethyl L-Valinate; L-Valine 2-Hydroxyethyl Ester 4-Methylbenzenesulfonate; L-Valine 2-Hydroxyethyl Ester Tosylate

Database IDs

• CAS Number: 86150-61-0
• PubChem SID: 164235339
• PubChem CID: 71752903

CALCULATED PROPERTIES

• Acid pKa: 15.096467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1812546
• LogD (pH = 7.4): -0.5766899
• Log P: -0.23542406
• Molar Refractivity: 40.5543 cm^3
• Polarizability: 16.57012 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - V094320

Valacyclovir (V085000) related compound F.