(2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}butanedioic acid

• ChemBase ID: 181783
• Molecular Formular: C22H19NO8
• Molecular Mass: 425.38816
• Monoisotopic Mass: 425.11106657
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@H](CC(=O)O)C(=O)O)C)cc2)c1ccccc1
• Canonical SMILES: OC(=O)C[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C22H19NO8/c1-12(21(27)23-17(22(28)29)11-19(24)25)30-14-7-8-15-16(13-5-3-2-4-6-13)10-20(26)31-18(15)9-14/h2-10,12,17H,11H2,1H3,(H,23,27)(H,24,25)(H,28,29)/t12?,17-/m1/s1
• InChIKey: COHGIZCCOYJYPA-RGUGMKFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanamido}butanedioic acid
• IUPAC Traditional name: (2R)-2-{2-[(2-oxo-4-phenylchromen-7-yl)oxy]propanamido}butanedioic acid

Database IDs

• PubChem SID: 164237693
• PubChem CID: 16395280

CALCULATED PROPERTIES

• Acid pKa: 3.0595694
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.1204579
• LogD (pH = 7.4): -3.9408739
• Log P: 1.9273036
• Molar Refractivity: 115.4758 cm^3
• Polarizability: 41.202686 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds