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

• ChemBase ID: 184187
• Molecular Formular: C16H17NO5S
• Molecular Mass: 335.37488
• Monoisotopic Mass: 335.08274365
• SMILES: o1c2cc(OC(=O)C(NC(=O)C)CCSC)ccc2ccc1=O
• Canonical SMILES: CSCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)C
• InChI: InChI=1S/C16H17NO5S/c1-10(18)17-13(7-8-23-2)16(20)21-12-5-3-11-4-6-15(19)22-14(11)9-12/h3-6,9,13H,7-8H2,1-2H3,(H,17,18)
• InChIKey: JCRYUDBSLWTMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240097
• PubChem CID: 5221562

CALCULATED PROPERTIES

• Acid pKa: 11.919747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5055298
• LogD (pH = 7.4): 1.5055183
• Log P: 1.50553
• Molar Refractivity: 87.0671 cm^3
• Polarizability: 33.651558 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