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

• ChemBase ID: 180864
• 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)CC(C)C)C)cc2)c1ccccc1
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)cc2c1ccccc1)C)C
• InChI: InChI=1S/C24H25NO6/c1-14(2)11-20(24(28)29)25-23(27)15(3)30-17-9-10-18-19(16-7-5-4-6-8-16)13-22(26)31-21(18)12-17/h4-10,12-15,20H,11H2,1-3H3,(H,25,27)(H,28,29)/t15?,20-/m1/s1
• InChIKey: LWRDLHJGJHYCHO-YQYDADCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236774
• PubChem CID: 16395069

CALCULATED PROPERTIES

• Acid pKa: 3.4848897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8170289
• LogD (pH = 7.4): 0.44338128
• Log P: 3.8232257
• Molar Refractivity: 123.114 cm^3
• Polarizability: 44.27214 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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