methyl (2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 183957
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)OC)CCSC)C)C
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H23NO6S/c1-11-9-17(21)26-16-10-13(5-6-14(11)16)25-12(2)18(22)20-15(7-8-27-4)19(23)24-3/h5-6,9-10,12,15H,7-8H2,1-4H3,(H,20,22)/t12?,15-/m1/s1
• InChIKey: HJWZHEQPDUXAHJ-WPZCJLIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2R)-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164239867
• PubChem CID: 16395848

CALCULATED PROPERTIES

• Acid pKa: 11.738341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2326338
• LogD (pH = 7.4): 2.2326162
• Log P: 2.2326338
• Molar Refractivity: 102.0275 cm^3
• Polarizability: 39.878914 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds