(2S)-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanedioic acid

• ChemBase ID: 206517
• Molecular Formular: C19H21NO8
• Molecular Mass: 391.37194
• Monoisotopic Mass: 391.12671664
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C19H21NO8/c1-2-3-11-8-18(24)28-15-9-12(4-5-13(11)15)27-10-16(21)20-14(19(25)26)6-7-17(22)23/h4-5,8-9,14H,2-3,6-7,10H2,1H3,(H,20,21)(H,22,23)(H,25,26)/t14-/m0/s1
• InChIKey: NKGIOIAWDVADBI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanedioic acid
• IUPAC Traditional name: (2S)-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}pentanedioic acid

Database IDs

• PubChem SID: 164262427
• PubChem CID: 1775828

CALCULATED PROPERTIES

• Acid pKa: 2.97105
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7847934
• LogD (pH = 7.4): -5.3607025
• Log P: 1.4025339
• Molar Refractivity: 95.6682 cm^3
• Polarizability: 37.197548 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