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

• ChemBase ID: 184423
• Molecular Formular: C30H47NO6S
• Molecular Mass: 549.76228
• Monoisotopic Mass: 549.31240923
• SMILES: S(=O)(=O)(c1ccc(cc1)C)O.[C@H](C(=O)OCCCCCCCCCCCCCC)([C@H](c1ccccc1)O)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](c1ccccc1)O)N
• InChI: InChI=1S/C23H39NO3.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-27-23(26)21(24)22(25)20-17-14-13-15-18-20;1-6-2-4-7(5-3-6)11(8,9)10/h13-15,17-18,21-22,25H,2-12,16,19,24H2,1H3;2-5H,1H3,(H,8,9,10)/t21-,22+;/m1./s1
• InChIKey: JDGIPRYJQFISPF-NSLUPJTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240333
• PubChem CID: 52993368

CALCULATED PROPERTIES

• Acid pKa: 13.620059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.108039
• LogD (pH = 7.4): 6.0308814
• Log P: 6.0740986
• Molar Refractivity: 110.9765 cm^3
• Polarizability: 44.553413 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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