4-methylbenzene-1-sulfonic acid octyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate

• ChemBase ID: 181414
• Molecular Formular: C24H35NO6S
• Molecular Mass: 465.6028
• Monoisotopic Mass: 465.21850885
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.[C@H](C(=O)OCCCCCCCC)([C@H](c1ccccc1)O)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCCCCCCCOC(=O)[C@@H]([C@H](c1ccccc1)O)N
• InChI: InChI=1S/C17H27NO3.C7H8O3S/c1-2-3-4-5-6-10-13-21-17(20)15(18)16(19)14-11-8-7-9-12-14;1-6-2-4-7(5-3-6)11(8,9)10/h7-9,11-12,15-16,19H,2-6,10,13,18H2,1H3;2-5H,1H3,(H,8,9,10)/t15-,16+;/m1./s1
• InChIKey: PDSOVQHIRVCELR-RCPFAERMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid octyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate
• IUPAC Traditional name: toluenesulfonic acid octyl (2R,3S)-2-amino-3-hydroxy-3-phenylpropanoate

Database IDs

• PubChem SID: 164237324
• PubChem CID: 52993180

CALCULATED PROPERTIES

• Acid pKa: 13.620059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4406266
• LogD (pH = 7.4): 3.3634691
• Log P: 3.4066865
• Molar Refractivity: 83.3705 cm^3
• Polarizability: 33.490673 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Tosylate
• Classification: Rare Derivatives of Natural Compounds