(2R)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 204623
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)CC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C18H21NO6S/c1-4-11-7-16(21)25-14-6-10(2)5-13(17(11)14)24-8-15(20)19-12(9-26-3)18(22)23/h5-7,12H,4,8-9H2,1-3H3,(H,19,20)(H,22,23)/t12-/m0/s1
• InChIKey: FLHHMFLLLMPNGY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164260533
• PubChem CID: 1769213

CALCULATED PROPERTIES

• Acid pKa: 3.1588428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.05575905
• LogD (pH = 7.4): -1.192309
• Log P: 2.2600985
• Molar Refractivity: 97.6953 cm^3
• Polarizability: 37.732086 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