2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 183030
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCSC)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H19NO6S/c1-10-7-16(20)24-14-8-11(3-4-12(10)14)23-9-15(19)18-13(17(21)22)5-6-25-2/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: UACLIWBIBXDRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164238940
• PubChem CID: 3596861

CALCULATED PROPERTIES

• Acid pKa: 3.334601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.63199455
• LogD (pH = 7.4): -1.9005646
• Log P: 1.5179757
• Molar Refractivity: 92.7645 cm^3
• Polarizability: 35.973682 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds