(2S)-3-(4-hydroxyphenyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 198615
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H23NO7/c1-12-16-8-9-19(30-3)13(2)21(16)31-23(29)17(12)11-20(26)24-18(22(27)28)10-14-4-6-15(25)7-5-14/h4-9,18,25H,10-11H2,1-3H3,(H,24,26)(H,27,28)/t18-/m0/s1
• InChIKey: YORIDFBSOVGMKN-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164254525
• PubChem CID: 1752957

CALCULATED PROPERTIES

• Acid pKa: 3.3396835
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.629448
• LogD (pH = 7.4): -0.6461447
• Log P: 2.7746239
• Molar Refractivity: 111.8558 cm^3
• Polarizability: 43.005886 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds