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

• ChemBase ID: 184587
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(OC(C(=O)N[C@@H](C(=O)O)CCCC)C)cc2)c1ccccc1
• Canonical SMILES: CCCC[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C24H25NO6/c1-3-4-10-20(24(28)29)25-23(27)15(2)30-17-11-12-18-19(16-8-6-5-7-9-16)14-22(26)31-21(18)13-17/h5-9,11-15,20H,3-4,10H2,1-2H3,(H,25,27)(H,28,29)/t15?,20-/m1/s1
• InChIKey: STJZBTOOLUFIJY-YQYDADCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240497
• PubChem CID: 16396021

CALCULATED PROPERTIES

• Acid pKa: 3.4850268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9747102
• LogD (pH = 7.4): 0.60097086
• Log P: 3.980775
• Molar Refractivity: 123.1664 cm^3
• Polarizability: 44.27214 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds