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

• ChemBase ID: 206707
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-13-9-18(29-3)21-14(2)16(23(28)30-19(21)10-13)12-20(25)24-17(22(26)27)11-15-7-5-4-6-8-15/h4-10,17H,11-12H2,1-3H3,(H,24,25)(H,26,27)/t17-/m0/s1
• InChIKey: PBCVSVIKUDCOPG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262617
• PubChem CID: 1776942

CALCULATED PROPERTIES

• Acid pKa: 3.3699727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.96192896
• LogD (pH = 7.4): -0.33212268
• Log P: 3.0781891
• Molar Refractivity: 109.8749 cm^3
• Polarizability: 42.37148 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds