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

• ChemBase ID: 184709
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)OC)C(CC)C)C)cc2)c1ccccc1
• Canonical SMILES: CCC([C@H](C(=O)OC)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C25H27NO6/c1-5-15(2)23(25(29)30-4)26-24(28)16(3)31-18-11-12-19-20(17-9-7-6-8-10-17)14-22(27)32-21(19)13-18/h6-16,23H,5H2,1-4H3,(H,26,28)/t15?,16?,23-/m1/s1
• InChIKey: BTYHVYXEVYVEEP-AZGABAMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240619
• PubChem CID: 16396063

CALCULATED PROPERTIES

• Acid pKa: 11.635539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0470734
• LogD (pH = 7.4): 4.047051
• Log P: 4.0470734
• Molar Refractivity: 127.8061 cm^3
• Polarizability: 46.359203 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