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

• ChemBase ID: 196507
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C
• InChI: InChI=1S/C18H21NO6/c1-5-12-8-15(20)25-16-9(2)14(7-6-13(12)16)24-11(4)17(21)19-10(3)18(22)23/h6-8,10-11H,5H2,1-4H3,(H,19,21)(H,22,23)/t10-,11?/m0/s1
• InChIKey: ZBUKKKUAHOBGEK-VUWPPUDQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252417
• PubChem CID: 16398794

CALCULATED PROPERTIES

• Acid pKa: 3.3828437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28933105
• LogD (pH = 7.4): -1.0138879
• Log P: 2.3933015
• Molar Refractivity: 89.8119 cm^3
• Polarizability: 34.666267 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds