(2R)-2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 206165
• Molecular Formular: C17H19NO6S
• Molecular Mass: 365.40086
• Monoisotopic Mass: 365.09330833
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C17H19NO6S/c1-9-6-15(20)24-16-10(2)13(5-4-11(9)16)23-7-14(19)18-12(8-25-3)17(21)22/h4-6,12H,7-8H2,1-3H3,(H,18,19)(H,21,22)/t12-/m0/s1
• InChIKey: WTUKTXKBSQUWCT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164262075
• PubChem CID: 1806993

CALCULATED PROPERTIES

• Acid pKa: 3.3643467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30609706
• LogD (pH = 7.4): -1.5961269
• Log P: 1.8155298
• Molar Refractivity: 93.0943 cm^3
• Polarizability: 35.902874 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