(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid

• ChemBase ID: 197070
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H](c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C23H23NO6/c1-4-15-12-19(25)30-21-13(2)18(11-10-17(15)21)29-14(3)22(26)24-20(23(27)28)16-8-6-5-7-9-16/h5-12,14,20H,4H2,1-3H3,(H,24,26)(H,27,28)/t14?,20-/m0/s1
• InChIKey: YJFDFURMBSVLEB-LGTGAQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164252980
• PubChem CID: 16398903

CALCULATED PROPERTIES

• Acid pKa: 3.4183855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6909841
• LogD (pH = 7.4): 0.36276573
• Log P: 3.7609668
• Molar Refractivity: 109.6759 cm^3
• Polarizability: 42.36722 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