3-[(2R)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetamido]propanoic acid

• ChemBase ID: 212497
• Molecular Formular: C25H26N2O8
• Molecular Mass: 482.48254
• Monoisotopic Mass: 482.1689158
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)N[C@@H](C(=O)NCCC(=O)O)c1ccccc1)C
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](c1ccccc1)C(=O)NCCC(=O)O
• InChI: InChI=1S/C25H26N2O8/c1-14-17(25(32)35-19-12-16(33-2)11-18(34-3)22(14)19)13-20(28)27-23(15-7-5-4-6-8-15)24(31)26-10-9-21(29)30/h4-8,11-12,23H,9-10,13H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)/t23-/m1/s1
• InChIKey: WDXJYXCIORHQFB-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R)-2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-2-phenylacetamido]propanoic acid
• IUPAC Traditional name: 3-[(2R)-2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-2-phenylacetamido]propanoic acid

Database IDs

• PubChem SID: 164268407
• PubChem CID: 16404493

CALCULATED PROPERTIES

• Acid pKa: 4.196178
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.072138935
• LogD (pH = 7.4): -1.7859104
• Log P: 1.2501647
• Molar Refractivity: 124.0448 cm^3
• Polarizability: 48.080555 Å^3
• Polar Surface Area: 140.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds