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

• ChemBase ID: 184133
• Molecular Formular: C16H17NO6S
• Molecular Mass: 351.37428
• Monoisotopic Mass: 351.07765827
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C16H17NO6S/c1-24-7-6-12(16(20)21)17-14(18)9-22-11-4-2-10-3-5-15(19)23-13(10)8-11/h2-5,8,12H,6-7,9H2,1H3,(H,17,18)(H,20,21)
• InChIKey: SRJNYMCJCMPAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240043
• PubChem CID: 4360264

CALCULATED PROPERTIES

• Acid pKa: 3.34175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.92458326
• LogD (pH = 7.4): -2.1983378
• Log P: 1.2185811
• Molar Refractivity: 88.4825 cm^3
• Polarizability: 34.146378 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Derivatives & analogs of Natural Compounds