(2R)-2-{[(3-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid

• ChemBase ID: 193417
• Molecular Formular: C26H31NO5
• Molecular Mass: 437.52804
• Monoisotopic Mass: 437.2202231
• SMILES: c12oc(=O)c(c(c2ccc(c1CN[C@@H](C(=O)O)Cc1ccccc1)O)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2CN[C@@H](C(=O)O)Cc1ccccc1)O
• InChI: InChI=1S/C26H31NO5/c1-3-4-5-9-12-20-17(2)19-13-14-23(28)21(24(19)32-26(20)31)16-27-22(25(29)30)15-18-10-7-6-8-11-18/h6-8,10-11,13-14,22,27-28H,3-5,9,12,15-16H2,1-2H3,(H,29,30)/t22-/m1/s1
• InChIKey: TVDWNRALLFXSKS-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(3-hexyl-7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-{[(3-hexyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164249327
• PubChem CID: 16398091

CALCULATED PROPERTIES

• Acid pKa: 1.3224485
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1546829
• LogD (pH = 7.4): 2.34151
• Log P: 3.185803
• Molar Refractivity: 123.6191 cm^3
• Polarizability: 48.18405 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds