(2R)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 203986
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)CSC)cc2)C)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C17H19NO6S/c1-9-10(2)17(22)24-14-6-11(4-5-12(9)14)23-7-15(19)18-13(8-25-3)16(20)21/h4-6,13H,7-8H2,1-3H3,(H,18,19)(H,20,21)/t13-/m0/s1
• InChIKey: KCOWOZJFOCQZDQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164259896
• PubChem CID: 1767436

CALCULATED PROPERTIES

• Acid pKa: 3.230344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55108154
• LogD (pH = 7.4): -1.742294
• Log P: 1.6976589
• Molar Refractivity: 92.4102 cm^3
• Polarizability: 35.974064 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds