methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoate

• ChemBase ID: 183019
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)OC)C(C)C)C)C
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C19H23NO6/c1-10(2)17(19(23)24-5)20-18(22)12(4)25-13-6-7-14-11(3)8-16(21)26-15(14)9-13/h6-10,12,17H,1-5H3,(H,20,22)/t12?,17-/m1/s1
• InChIKey: GTLGIRWPQZLHMU-RGUGMKFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}butanoate
• IUPAC Traditional name: methyl (2R)-3-methyl-2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]propanamido}butanoate

Database IDs

• PubChem SID: 164238929
• PubChem CID: 16395596

CALCULATED PROPERTIES

• Acid pKa: 11.73192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4687006
• LogD (pH = 7.4): 2.4686828
• Log P: 2.468701
• Molar Refractivity: 93.9344 cm^3
• Polarizability: 36.81375 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomer
• Classification: Derivatives & analogs of Natural Compounds