(2S)-2-amino-4-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 103373
• Molecular Formular: C23H28N2O6S
• Molecular Mass: 460.54322
• Monoisotopic Mass: 460.16680763
• SMILES: CC(C)C[C@H](N)C(=O)Nc1cc2c(cc1)c(C)cc(=O)o2.Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.CC(C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)N)C
• InChI: InChI=1S/C16H20N2O3.C7H8O3S/c1-9(2)6-13(17)16(20)18-11-4-5-12-10(3)7-15(19)21-14(12)8-11;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-9,13H,6,17H2,1-3H3,(H,18,20);2-5H,1H3,(H,8,9,10)/t13-;/m0./s1
• InChIKey: DXHXNIDQHOKNLQ-ZOWNYOTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-methyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)pentanamide; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (2S)-2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide; p-toluenesulfonic acid
• Synonyms: L-LEUCINE-4-METHYLCOUMARYL-7-AMIDE TOSYLATE

Database IDs

• PubChem SID: 162105817
• PubChem CID: 71300182

CALCULATED PROPERTIES

• Acid pKa: 13.047167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36337495
• LogD (pH = 7.4): 1.2959193
• Log P: 2.2192092
• Molar Refractivity: 82.2208 cm^3
• Polarizability: 31.310612 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02151545

Substrate for Leucine aminopeptidase