(2S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanedioic acid

• ChemBase ID: 206775
• Molecular Formular: C20H23NO8
• Molecular Mass: 405.39852
• Monoisotopic Mass: 405.1423667
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C20H23NO8/c1-3-4-5-12-8-18(25)29-19-11(2)15(7-6-13(12)19)28-10-16(22)21-14(20(26)27)9-17(23)24/h6-8,14H,3-5,9-10H2,1-2H3,(H,21,22)(H,23,24)(H,26,27)/t14-/m0/s1
• InChIKey: DOKGOTLIJGCLBU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262685
• PubChem CID: 1777172

CALCULATED PROPERTIES

• Acid pKa: 3.1111422
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0221846
• LogD (pH = 7.4): -3.8991995
• Log P: 2.0718627
• Molar Refractivity: 100.5554 cm^3
• Polarizability: 38.950325 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds