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

• ChemBase ID: 130943
• Molecular Formular: C19H25NO5S
• Molecular Mass: 379.4705
• Monoisotopic Mass: 379.14534391
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.CC(C)[C@@H](C(=O)OCc1ccccc1)N
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)C(C)C.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
• InChIKey: QWUQVUDPBXFOKF-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-3-methylbutanoate
• IUPAC Traditional name: toluenesulfonic acid benzyl (2S)-2-amino-3-methylbutanoate
• Synonyms: Benzyl L-valinate p-toluenesulfonate; H-Val-OBzl.p-tosylate; L-Valine benzyl ester p-toluenesulfonate; L-Valine benzyl ester p-toluenesulfonate salt; L-缬氨酸苄 p-甲苯磺酸酯; L-缬氨酸苄酯 对甲苯磺酸盐

Database IDs

• CAS Number: 16652-76-9
• EC Number: 240-702-6
• MDL Number: MFCD00038908
• Beilstein Number: 3643436
• PubChem SID: 162225221; 24900735; 24890036
• PubChem CID: 11567066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23362346
• LogD (pH = 7.4): 1.8380665
• Log P: 2.179151
• Molar Refractivity: 58.8746 cm^3
• Polarizability: 23.664743 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-160 °C; 160-162°C
• Boiling Point: 160-162°C
• Optical Rotation: [α]20/D -3.7±0.3°, c = 3.2% in methanol

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (TLC)
• Linear Formula: (CH3)2CHCH(NH2)COOCH2C6H5 · CH3C6H4SO3H

DETAILS

Sigma Aldrich - 94651

Packaging
5 g in glass bottle