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

• ChemBase ID: 130973
• Molecular Formular: C16H25NO5S
• Molecular Mass: 343.4384
• Monoisotopic Mass: 343.14534391
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.CC(C)C[C@@H](C(=O)OCC=C)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.C=CCOC(=O)[C@H](CC(C)C)N
• InChI: InChI=1S/C9H17NO2.C7H8O3S/c1-4-5-12-9(11)8(10)6-7(2)3;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)/t8-;/m0./s1
• InChIKey: VIDHIGJZWRNZDG-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-4-methylpentanoate
• IUPAC Traditional name: toluenesulfonic acid prop-2-en-1-yl (2S)-2-amino-4-methylpentanoate
• Synonyms: L-Leucine allyl ester p-toluenesulfonate salt; (S)-Allyl 2-amino-4-methylpentanoate 4-methylbenzenesulfonate

Database IDs

• CAS Number: 88224-03-7
• MDL Number: MFCD00043312
• Beilstein Number: 5201666
• PubChem SID: 162225251
• PubChem CID: 16071692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3129932
• LogD (pH = 7.4): 1.2568011
• Log P: 1.5525427
• Molar Refractivity: 48.1027 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

• German water hazard class: 3

Product Information

• Purity: 95+%