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

• ChemBase ID: 198469
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C22H21NO7/c1-12-16-8-7-15(29-2)10-19(16)30-22(28)17(12)11-20(25)23-18(21(26)27)9-13-3-5-14(24)6-4-13/h3-8,10,18,24H,9,11H2,1-2H3,(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: REDQCJGVSFJQFC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254379
• PubChem CID: 1802452

CALCULATED PROPERTIES

• Acid pKa: 3.3160484
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.09354394
• LogD (pH = 7.4): -1.1648299
• Log P: 2.2612023
• Molar Refractivity: 106.8146 cm^3
• Polarizability: 41.245872 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