(2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 204422
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO7/c1-13-15-9-10-18(29-2)21(30-3)20(15)31-23(28)16(13)12-19(25)24-17(22(26)27)11-14-7-5-4-6-8-14/h4-10,17H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: DEQOICHXFMLPKQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164260332
• PubChem CID: 1768708

CALCULATED PROPERTIES

• Acid pKa: 3.4259808
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3443858
• LogD (pH = 7.4): -0.98910457
• Log P: 2.4070964
• Molar Refractivity: 111.2969 cm^3
• Polarizability: 43.1519 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds