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

• ChemBase ID: 184284
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)cc2C)C)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H21NO6/c1-9(2)16(18(22)23)19-17(21)11(4)24-12-5-6-13-10(3)7-15(20)25-14(13)8-12/h5-9,11,16H,1-4H3,(H,19,21)(H,22,23)/t11?,16-/m1/s1
• InChIKey: SGONTALMSQZNQG-WVQRXBFSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240194
• PubChem CID: 16395934

CALCULATED PROPERTIES

• Acid pKa: 3.4175422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2520168
• LogD (pH = 7.4): -1.075609
• Log P: 2.3228068
• Molar Refractivity: 89.1653 cm^3
• Polarizability: 34.738125 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds