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

• ChemBase ID: 195280
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CC
• InChI: InChI=1S/C19H23NO6S/c1-4-12-9-17(22)26-18-11(2)15(6-5-13(12)18)25-10-16(21)20-14(19(23)24)7-8-27-3/h5-6,9,14H,4,7-8,10H2,1-3H3,(H,20,21)(H,23,24)/t14-/m0/s1
• InChIKey: JTPPGSHDDJPAAH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251190
• PubChem CID: 1748625

CALCULATED PROPERTIES

• Acid pKa: 3.4549851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44105884
• LogD (pH = 7.4): -0.9123823
• Log P: 2.4759657
• Molar Refractivity: 102.4067 cm^3
• Polarizability: 39.562035 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds