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

• ChemBase ID: 206183
• Molecular Formular: C23H23NO8
• Molecular Mass: 441.43062
• Monoisotopic Mass: 441.1423667
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H23NO8/c1-12-15-9-19(30-2)20(31-3)11-18(15)32-23(29)16(12)10-21(26)24-17(22(27)28)8-13-4-6-14(25)7-5-13/h4-7,9,11,17,25H,8,10H2,1-3H3,(H,24,26)(H,27,28)/t17-/m0/s1
• InChIKey: JCQZIXYSTBCDCD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262093
• PubChem CID: 1807041

CALCULATED PROPERTIES

• Acid pKa: 3.2388234
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.13725781
• LogD (pH = 7.4): -1.3382068
• Log P: 2.1035311
• Molar Refractivity: 113.2778 cm^3
• Polarizability: 43.791893 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds