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

• ChemBase ID: 204805
• Molecular Formular: C18H21NO6S
• Molecular Mass: 379.42744
• Monoisotopic Mass: 379.1089584
• SMILES: c12c(c(cc(=O)o1)CC)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)cc2CC
• InChI: InChI=1S/C18H21NO6S/c1-4-11-7-16(21)25-17-10(2)14(6-5-12(11)17)24-8-15(20)19-13(9-26-3)18(22)23/h5-7,13H,4,8-9H2,1-3H3,(H,19,20)(H,22,23)/t13-/m0/s1
• InChIKey: BUTWXPFDDQBUKW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260715
• PubChem CID: 1770444

CALCULATED PROPERTIES

• Acid pKa: 3.3630466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13723156
• LogD (pH = 7.4): -1.1518672
• Log P: 2.2600985
• Molar Refractivity: 97.6953 cm^3
• Polarizability: 37.732025 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