4-methylbenzene-1-sulfonic acid 2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate

• ChemBase ID: 173350
• Molecular Formular: C18H20Cl3NO5S
• Molecular Mass: 468.7791
• Monoisotopic Mass: 467.01277679
• SMILES: c1cc(ccc1C)S(=O)(=O)O.c1cccc(c1)C[C@@H](C(=O)OCC(Cl)(Cl)Cl)N
• Canonical SMILES: N[C@H](C(=O)OCC(Cl)(Cl)Cl)Cc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C11H12Cl3NO2.C7H8O3S/c12-11(13,14)7-17-10(16)9(15)6-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,9H,6-7,15H2;2-5H,1H3,(H,8,9,10)/t9-;/m0./s1
• InChIKey: ZUSJOQRXWCOPOO-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid 2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
• IUPAC Traditional name: toluenesulfonic acid 2,2,2-trichloroethyl (2S)-2-amino-3-phenylpropanoate
• Synonyms: 4-Methylbenzenesulfonate L-Phenylalanine 2,2,2-Trichloroethyl Ester

Database IDs

• CAS Number: 69472-84-0
• PubChem SID: 164229260
• PubChem CID: 71750214

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3297863
• LogD (pH = 7.4): 2.6627188
• Log P: 2.798665
• Molar Refractivity: 69.8399 cm^3
• Polarizability: 27.442205 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Pink Solid