4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-3-hydroxypropanoate hydrate

• ChemBase ID: 161949
• Molecular Formular: C17H23NO7S
• Molecular Mass: 385.43202
• Monoisotopic Mass: 385.11952308
• SMILES: OC[C@@H](C(=O)OCc1ccccc1)N.c1(ccc(cc1)C)S(=O)(=O)O.O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.OC[C@@H](C(=O)OCc1ccccc1)N.O
• InChI: InChI=1S/C10H13NO3.C7H8O3S.H2O/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10;/h1-5,9,12H,6-7,11H2;2-5H,1H3,(H,8,9,10);1H2/t9-;;/m0../s1
• InChIKey: HIWVDEXAMLSUPZ-WWPIYYJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-3-hydroxypropanoate hydrate
• IUPAC Traditional name: toluenesulfonic acid benzyl (2S)-2-amino-3-hydroxypropanoate hydrate
• Synonyms: Benzyl L-Serine, p-Toluenesulfonate Salt, Monohydrate

Database IDs

• PubChem SID: 162256084
• PubChem CID: 57369240

CALCULATED PROPERTIES

• Acid pKa: 14.880773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0837392
• LogD (pH = 7.4): 0.14421314
• Log P: 0.2447459
• Molar Refractivity: 51.4227 cm^3
• Polarizability: 20.607536 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Pale Yellow Solid