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

• ChemBase ID: 205611
• Molecular Formular: C18H19NO8
• Molecular Mass: 377.34536
• Monoisotopic Mass: 377.11106657
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@@H](CC(=O)O)C(=O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C18H19NO8/c1-2-3-10-6-17(23)27-14-7-11(4-5-12(10)14)26-9-15(20)19-13(18(24)25)8-16(21)22/h4-7,13H,2-3,8-9H2,1H3,(H,19,20)(H,21,22)(H,24,25)/t13-/m0/s1
• InChIKey: JOTJLAPXBZGPKF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261521
• PubChem CID: 1774341

CALCULATED PROPERTIES

• Acid pKa: 2.9766743
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.0804713
• LogD (pH = 7.4): -4.8466144
• Log P: 1.1138726
• Molar Refractivity: 90.9132 cm^3
• Polarizability: 35.3762 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