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

• ChemBase ID: 198140
• Molecular Formular: C18H19NO8
• Molecular Mass: 377.34536
• Monoisotopic Mass: 377.11106657
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C18H19NO8/c1-2-10-7-17(23)27-14-8-11(3-4-12(10)14)26-9-15(20)19-13(18(24)25)5-6-16(21)22/h3-4,7-8,13H,2,5-6,9H2,1H3,(H,19,20)(H,21,22)(H,24,25)/t13-/m0/s1
• InChIKey: OQLNODLYPQXIKD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254050
• PubChem CID: 1752528

CALCULATED PROPERTIES

• Acid pKa: 2.9711394
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.229219
• LogD (pH = 7.4): -5.805235
• Log P: 0.95796525
• Molar Refractivity: 91.0672 cm^3
• Polarizability: 35.376213 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds