(2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 207375
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C22H21NO7/c1-12-14-9-17(28-2)18(29-3)11-16(14)30-22(27)15(12)10-19(24)23-20(21(25)26)13-7-5-4-6-8-13/h4-9,11,20H,10H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1
• InChIKey: JPXQHLGJCXEXLG-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164263285
• PubChem CID: 1779541

CALCULATED PROPERTIES

• Acid pKa: 3.2511845
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11064158
• LogD (pH = 7.4): -1.3175602
• Log P: 2.1184351
• Molar Refractivity: 106.5419 cm^3
• Polarizability: 41.313126 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