4-methyl-2-oxo-2H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase ID: 183159
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)C)CCSC)C
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)C
• InChI: InChI=1S/C17H19NO5S/c1-10-8-16(20)23-15-9-12(4-5-13(10)15)22-17(21)14(6-7-24-3)18-11(2)19/h4-5,8-9,14H,6-7H2,1-3H3,(H,18,19)
• InChIKey: CBUFSKHKJBZLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164239069
• PubChem CID: 4678310

CALCULATED PROPERTIES

• Acid pKa: 11.984021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8049244
• LogD (pH = 7.4): 1.8049146
• Log P: 1.8049246
• Molar Refractivity: 91.3491 cm^3
• Polarizability: 35.483494 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds