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

• ChemBase ID: 180808
• Molecular Formular: C23H21NO8
• Molecular Mass: 439.41474
• Monoisotopic Mass: 439.12671664
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)CCC(=O)O)C)cc2)c1ccccc1
• Canonical SMILES: OC(=O)CC[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H21NO8/c1-13(22(28)24-18(23(29)30)9-10-20(25)26)31-15-7-8-16-17(14-5-3-2-4-6-14)12-21(27)32-19(16)11-15/h2-8,11-13,18H,9-10H2,1H3,(H,24,28)(H,25,26)(H,29,30)/t13?,18-/m1/s1
• InChIKey: KITDQPUUEZXMSZ-PQJIZZRHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236718
• PubChem CID: 16395053

CALCULATED PROPERTIES

• Acid pKa: 3.0520613
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.8080119
• LogD (pH = 7.4): -4.4943805
• Log P: 2.2159648
• Molar Refractivity: 120.2308 cm^3
• Polarizability: 43.030666 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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