(2S)-2-(4-hydroxyphenyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid

• ChemBase ID: 206534
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)c1ccc(cc1)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@@H](c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C22H21NO7/c1-11-8-16(29-3)19-12(2)15(22(28)30-17(19)9-11)10-18(25)23-20(21(26)27)13-4-6-14(24)7-5-13/h4-9,20,24H,10H2,1-3H3,(H,23,25)(H,26,27)/t20-/m0/s1
• InChIKey: KCFMGUUIJJEDHL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-hydroxyphenyl)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetic acid
• IUPAC Traditional name: (S)-(4-hydroxyphenyl)[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164262444
• PubChem CID: 1775879

CALCULATED PROPERTIES

• Acid pKa: 3.0481791
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.067444436
• LogD (pH = 7.4): -0.9861379
• Log P: 2.4859626
• Molar Refractivity: 107.1008 cm^3
• Polarizability: 41.170113 Å^3
• Polar Surface Area: 122.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds