4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-4-methylpentanoate

• ChemBase ID: 102560
• Molecular Formular: C20H27NO5S
• Molecular Mass: 393.49708
• Monoisotopic Mass: 393.16099397
• SMILES: CC(C)C[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)CC(C)C.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C13H19NO2.C7H8O3S/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10,12H,8-9,14H2,1-2H3;2-5H,1H3,(H,8,9,10)/t12-;/m0./s1
• InChIKey: QTQGHKVYLQBJLO-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-4-methylpentanoate
• IUPAC Traditional name: p-toluenesulfonic acid benzyl (2S)-2-amino-4-methylpentanoate; toluenesulfonic acid benzyl (2S)-2-amino-4-methylpentanoate
• Synonyms: L-LEUCINE BENZYL ESTER-p-TOLUENESULFONATE; L-Leucine benzyl ester p-toluenesulfonate salt; Leu-Obzl TosOH

Database IDs

• CAS Number: 1738-77-8
• EC Number: 217-095-1
• MDL Number: MFCD00066117
• Beilstein Number: 3566840
• PubChem SID: 24882175; 162088476
• PubChem CID: 6451312

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6802403
• LogD (pH = 7.4): 2.2500298
• Log P: 2.545766
• Molar Refractivity: 63.5526 cm^3
• Polarizability: 25.508543 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-160 °C
• Optical Rotation: [α]20/D +5.0±0.3°, c = 2% in DMF

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 95+%
• Linear Formula: (CH3)2CHCH2CH(NH2)COOCH2C6H5 · C7H8O3S

DETAILS

MP Biomedicals - 02102161

Crystalline

Sigma Aldrich - 61872

Packaging
5 g in glass bottle