(2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid

• ChemBase ID: 204955
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C22H21NO7/c1-12-18(29-11-19(24)23-13(2)22(26)27)9-8-16-17(10-20(25)30-21(12)16)14-4-6-15(28-3)7-5-14/h4-10,13H,11H2,1-3H3,(H,23,24)(H,26,27)/t13-/m0/s1
• InChIKey: WUMXSDCILMCBJZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)propanoic acid

Database IDs

• PubChem SID: 164260865
• PubChem CID: 6851258

CALCULATED PROPERTIES

• Acid pKa: 3.2740598
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.14865826
• LogD (pH = 7.4): -1.0753666
• Log P: 2.3561013
• Molar Refractivity: 116.4509 cm^3
• Polarizability: 41.233986 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds