4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-3-methylpentanoate

• ChemBase ID: 104202
• Molecular Formular: C16H25NO5S
• Molecular Mass: 343.4384
• Monoisotopic Mass: 343.14534391
• SMILES: CCC(C)[C@H](N)C(=O)OCC=C.Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CCC([C@@H](C(=O)OCC=C)N)C
• InChI: InChI=1S/C9H17NO2.C7H8O3S/c1-4-6-12-9(11)8(10)7(3)5-2;1-6-2-4-7(5-3-6)11(8,9)10/h4,7-8H,1,5-6,10H2,2-3H3;2-5H,1H3,(H,8,9,10)/t7?,8-;/m0./s1
• InChIKey: KLSHVPHGOQRRIE-MTICXXPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-3-methylpentanoate
• IUPAC Traditional name: p-toluenesulfonic acid prop-2-en-1-yl (2S)-2-amino-3-methylpentanoate
• Synonyms: L-ISOLEUCINE ALLYL ESTER

Database IDs

• CAS Number: 88224-05-9
• PubChem SID: 162091503
• PubChem CID: 71299700

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30791494
• LogD (pH = 7.4): 1.2936476
• Log P: 1.6304965
• Molar Refractivity: 48.0257 cm^3
• Polarizability: 19.354933 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02155097

p-Toluenesulfonate Salt