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

• ChemBase ID: 183795
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@@H](C(=O)OC)Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C22H21NO6/c1-14-10-21(25)29-19-12-16(8-9-17(14)19)28-13-20(24)23-18(22(26)27-2)11-15-6-4-3-5-7-15/h3-10,12,18H,11,13H2,1-2H3,(H,23,24)/t18-/m1/s1
• InChIKey: KFBMNZNPGLWDIA-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239705
• PubChem CID: 1771096

CALCULATED PROPERTIES

• Acid pKa: 11.721778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6687675
• LogD (pH = 7.4): 2.6687493
• Log P: 2.6687677
• Molar Refractivity: 105.0639 cm^3
• Polarizability: 40.856705 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds